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/20bp-a3e16c40/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/20bp-a3e16c40/inputs/seq.fa: 2 curr_seq: _UGAGGUAGUAGGUUGUAUAGUU_ curr_seq: _ACUCCAUCAUCCAACAUAUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGGUAGUAGGUUGUAUAGUU chainId: B, chainSeq: ACUCCAUCAUCCAACAUAUCUU 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((.._ chain: 2: _)))))))))))))))))))).._ nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/20bp-a3e16c40/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/20bp-a3e16c40/inputs/seq.fa: 2 curr_seq: _UGAGGUAGUAGGUUGUAUAGUU_ curr_seq: _ACUCCAUCAUCCAACAUAUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGGUAGUAGGUUGUAUAGUU chainId: B, chainSeq: ACUCCAUCAUCCAACAUAUCUU 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((.._ chain: 2: _)))))))))))))))))))).._ nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/20bp-a3e16c40/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/20bp-a3e16c40/inputs/seq.fa: 2 curr_seq: _UGAGGUAGUAGGUUGUAUAGUU_ curr_seq: _ACUCCAUCAUCCAACAUAUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGGUAGUAGGUUGUAUAGUU chainId: B, chainSeq: ACUCCAUCAUCCAACAUAUCUU 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((.._ chain: 2: _)))))))))))))))))))).._ nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/20bp-a3e16c40/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/20bp-a3e16c40/inputs/seq.fa: 2 curr_seq: _UGAGGUAGUAGGUUGUAUAGUU_ curr_seq: _ACUCCAUCAUCCAACAUAUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGGUAGUAGGUUGUAUAGUU chainId: B, chainSeq: ACUCCAUCAUCCAACAUAUCUU 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((.._ chain: 2: _)))))))))))))))))))).._ nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/20bp-a3e16c40/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/20bp-a3e16c40/inputs/seq.fa: 2 curr_seq: _UGAGGUAGUAGGUUGUAUAGUU_ curr_seq: _ACUCCAUCAUCCAACAUAUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGGUAGUAGGUUGUAUAGUU chainId: B, chainSeq: ACUCCAUCAUCCAACAUAUCUU 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((.._ chain: 2: _)))))))))))))))))))).._ nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/20bp-a3e16c40/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/20bp-a3e16c40/inputs/seq.fa: 2 curr_seq: _UGAGGUAGUAGGUUGUAUAGUU_ curr_seq: _ACUCCAUCAUCCAACAUAUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGGUAGUAGGUUGUAUAGUU chainId: B, chainSeq: ACUCCAUCAUCCAACAUAUCUU 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((.._ chain: 2: _)))))))))))))))))))).._ nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/20bp-a3e16c40/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/20bp-a3e16c40/inputs/seq.fa: 2 curr_seq: _UGAGGUAGUAGGUUGUAUAGUU_ curr_seq: _ACUCCAUCAUCCAACAUAUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGGUAGUAGGUUGUAUAGUU chainId: B, chainSeq: ACUCCAUCAUCCAACAUAUCUU 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((.._ chain: 2: _)))))))))))))))))))).._ nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/20bp-a3e16c40/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/20bp-a3e16c40/inputs/seq.fa: 2 curr_seq: _UGAGGUAGUAGGUUGUAUAGUU_ curr_seq: _ACUCCAUCAUCCAACAUAUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGGUAGUAGGUUGUAUAGUU chainId: B, chainSeq: ACUCCAUCAUCCAACAUAUCUU 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((.._ chain: 2: _)))))))))))))))))))).._ nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/20bp-a3e16c40/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/20bp-a3e16c40/inputs/seq.fa: 2 curr_seq: _UGAGGUAGUAGGUUGUAUAGUU_ curr_seq: _ACUCCAUCAUCCAACAUAUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGGUAGUAGGUUGUAUAGUU chainId: B, chainSeq: ACUCCAUCAUCCAACAUAUCUU 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((.._ chain: 2: _)))))))))))))))))))).._ nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/20bp-a3e16c40/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/20bp-a3e16c40/inputs/seq.fa: 2 curr_seq: _UGAGGUAGUAGGUUGUAUAGUU_ curr_seq: _ACUCCAUCAUCCAACAUAUCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGGUAGUAGGUUGUAUAGUU chainId: B, chainSeq: ACUCCAUCAUCCAACAUAUCUU 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((((.._ chain: 2: _)))))))))))))))))))).._ nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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: 706.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 706.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.798577 (E_RNA) where: Base-Base interactions energy: -3.534 where: short stacking energy: -3.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 820.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 706.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 706.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.798577 (E_RNA) where: Base-Base interactions energy: -3.534 where: short stacking energy: -3.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 820.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 706.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 706.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.798577 (E_RNA) where: Base-Base interactions energy: -3.534 where: short stacking energy: -3.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 820.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 706.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 706.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.798577 (E_RNA) where: Base-Base interactions energy: -3.534 where: short stacking energy: -3.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 820.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 706.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 706.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.798577 (E_RNA) where: Base-Base interactions energy: -3.534 where: short stacking energy: -3.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 820.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.786 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 706.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 706.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.798577 (E_RNA) where: Base-Base interactions energy: -3.534 where: short stacking energy: -3.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 820.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 706.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 706.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.798577 (E_RNA) where: Base-Base interactions energy: -3.534 where: short stacking energy: -3.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 820.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 706.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 706.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.798577 (E_RNA) where: Base-Base interactions energy: -3.534 where: short stacking energy: -3.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 820.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 706.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 706.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.798577 (E_RNA) where: Base-Base interactions energy: -3.534 where: short stacking energy: -3.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 820.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 706.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 706.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.798577 (E_RNA) where: Base-Base interactions energy: -3.534 where: short stacking energy: -3.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 820.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -285.602068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.602068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.288815 (E_RNA) where: Base-Base interactions energy: -202.152 where: short stacking energy: -77.849 Base-Backbone interact. energy: -0.746 local terms energy: -102.860006 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 19.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -307.748452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.748452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.432313 (E_RNA) where: Base-Base interactions energy: -224.756 where: short stacking energy: -75.285 Base-Backbone interact. energy: -0.289 local terms energy: -103.386491 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 20.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -279.498251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.498251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.264238 (E_RNA) where: Base-Base interactions energy: -178.781 where: short stacking energy: -85.078 Base-Backbone interact. energy: -0.375 local terms energy: -120.108247 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -288.492821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.492821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.200233 (E_RNA) where: Base-Base interactions energy: -195.399 where: short stacking energy: -73.418 Base-Backbone interact. energy: -0.196 local terms energy: -110.605536 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -2.778 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 17.707 (S_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: -269.812771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.812771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.224459 (E_RNA) where: Base-Base interactions energy: -178.864 where: short stacking energy: -84.126 Base-Backbone interact. energy: -0.547 local terms energy: -115.545776 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 22.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -204.613106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.613106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.520537 (E_RNA) where: Base-Base interactions energy: -125.727 where: short stacking energy: -59.009 Base-Backbone interact. energy: -1.105 local terms energy: -106.687876 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 28.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -219.787890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.787890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.055849 (E_RNA) where: Base-Base interactions energy: -159.199 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.806 local terms energy: -86.051578 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 26.268 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -220.887338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.887338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.343185 (E_RNA) where: Base-Base interactions energy: -136.132 where: short stacking energy: -49.619 Base-Backbone interact. energy: -1.003 local terms energy: -103.208012 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 19.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -211.023170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.023170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.008911 (E_RNA) where: Base-Base interactions energy: -139.383 where: short stacking energy: -66.042 Base-Backbone interact. energy: -1.406 local terms energy: -97.219913 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 26.986 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -175.769094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.769094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.714930 (E_RNA) where: Base-Base interactions energy: -127.715 where: short stacking energy: -57.881 Base-Backbone interact. energy: -0.527 local terms energy: -84.788743 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -2.492 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 36.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -345.073060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.073060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.891577 (E_RNA) where: Base-Base interactions energy: -232.911 where: short stacking energy: -94.699 Base-Backbone interact. energy: -2.025 local terms energy: -136.956059 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 26.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -344.630288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.630288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.932057 (E_RNA) where: Base-Base interactions energy: -246.663 where: short stacking energy: -105.154 Base-Backbone interact. energy: -0.101 local terms energy: -114.168288 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 16.302 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -324.982739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.982739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.923890 (E_RNA) where: Base-Base interactions energy: -226.139 where: short stacking energy: -89.253 Base-Backbone interact. energy: 0.728 local terms energy: -117.513165 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 17.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -320.106096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.106096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.414615 (E_RNA) where: Base-Base interactions energy: -232.109 where: short stacking energy: -78.897 Base-Backbone interact. energy: -0.364 local terms energy: -103.940741 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 16.309 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.585787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.585787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.673225 (E_RNA) where: Base-Base interactions energy: -249.899 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.317 local terms energy: -119.456884 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 18.087 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -266.478932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.478932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.820059 (E_RNA) where: Base-Base interactions energy: -170.266 where: short stacking energy: -90.929 Base-Backbone interact. energy: -0.279 local terms energy: -113.274629 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 17.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -233.878976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.878976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.043144 (E_RNA) where: Base-Base interactions energy: -156.685 where: short stacking energy: -64.205 Base-Backbone interact. energy: -0.090 local terms energy: -102.815112 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 25.164 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -257.841657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.841657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.488012 (E_RNA) where: Base-Base interactions energy: -179.415 where: short stacking energy: -87.079 Base-Backbone interact. energy: -0.287 local terms energy: -97.786073 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 19.646 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -235.484372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.484372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.267395 (E_RNA) where: Base-Base interactions energy: -158.973 where: short stacking energy: -65.777 Base-Backbone interact. energy: -0.418 local terms energy: -103.876240 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 27.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -193.372623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.372623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.518543 (E_RNA) where: Base-Base interactions energy: -134.143 where: short stacking energy: -61.363 Base-Backbone interact. energy: 2.732 local terms energy: -92.201216 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 29.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -361.520443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.520443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.214270 (E_RNA) where: Base-Base interactions energy: -257.451 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.363 local terms energy: -119.400133 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 15.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -349.551884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.551884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.560477 (E_RNA) where: Base-Base interactions energy: -236.147 where: short stacking energy: -102.458 Base-Backbone interact. energy: -1.260 local terms energy: -135.154070 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 23.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -324.589729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.589729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.989161 (E_RNA) where: Base-Base interactions energy: -230.149 where: short stacking energy: -82.112 Base-Backbone interact. energy: -1.662 local terms energy: -111.178836 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 18.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -320.037569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.037569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.275534 (E_RNA) where: Base-Base interactions energy: -219.498 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.305 local terms energy: -120.371931 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 19.238 (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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -365.460648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.460648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.412129 (E_RNA) where: Base-Base interactions energy: -252.896 where: short stacking energy: -113.768 Base-Backbone interact. energy: -0.007 local terms energy: -130.508645 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 17.951 (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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -290.618343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.618343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.759895 (E_RNA) where: Base-Base interactions energy: -186.234 where: short stacking energy: -88.789 Base-Backbone interact. energy: -1.276 local terms energy: -126.754435 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 23.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -306.058786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.058786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.428094 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -89.918 Base-Backbone interact. energy: -0.253 local terms energy: -114.052374 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 25.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -239.627853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.627853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.132377 (E_RNA) where: Base-Base interactions energy: -146.428 where: short stacking energy: -71.070 Base-Backbone interact. energy: 0.176 local terms energy: -120.880302 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 27.505 (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: 4 Temperature: 1.300000 Total energy: -252.058542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.058542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.308795 (E_RNA) where: Base-Base interactions energy: -169.299 where: short stacking energy: -87.383 Base-Backbone interact. energy: -0.155 local terms energy: -100.854761 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 18.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -175.111935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.111935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.162587 (E_RNA) where: Base-Base interactions energy: -113.069 where: short stacking energy: -40.452 Base-Backbone interact. energy: -1.554 local terms energy: -96.540280 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 36.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -370.173404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.173404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.475720 (E_RNA) where: Base-Base interactions energy: -272.822 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.793 local terms energy: -115.860219 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 19.302 (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: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -341.565348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.565348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.259156 (E_RNA) where: Base-Base interactions energy: -238.580 where: short stacking energy: -101.438 Base-Backbone interact. energy: 0.196 local terms energy: -118.874811 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 15.694 (S_DIST_RNA) chem. 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: -329.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.821648 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -90.119 Base-Backbone interact. energy: 2.715 local terms energy: -125.393110 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 21.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -397.121493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.121493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.408239 (E_RNA) where: Base-Base interactions energy: -261.730 where: short stacking energy: -119.675 Base-Backbone interact. energy: -1.165 local terms energy: -148.512629 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 14.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -310.879242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.879242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.185689 (E_RNA) where: Base-Base interactions energy: -227.219 where: short stacking energy: -86.284 Base-Backbone interact. energy: -0.472 local terms energy: -105.499149 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 18.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -322.140240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.140240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.607826 (E_RNA) where: Base-Base interactions energy: -223.454 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.306 local terms energy: -123.049155 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 24.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -299.114443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.114443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.887108 (E_RNA) where: Base-Base interactions energy: -211.235 where: short stacking energy: -98.753 Base-Backbone interact. energy: -0.373 local terms energy: -108.279201 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 20.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -265.855246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.855246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.667821 (E_RNA) where: Base-Base interactions energy: -198.293 where: short stacking energy: -88.657 Base-Backbone interact. energy: -0.882 local terms energy: -92.492118 where: bonds (distance) C4'-P energy: -8.548 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 25.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -242.730668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.730668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.123052 (E_RNA) where: Base-Base interactions energy: -162.710 where: short stacking energy: -76.147 Base-Backbone interact. energy: -1.953 local terms energy: -97.459302 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 19.392 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -185.423532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.423532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.046879 (E_RNA) where: Base-Base interactions energy: -110.151 where: short stacking energy: -46.126 Base-Backbone interact. energy: -1.073 local terms energy: -100.822287 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 26.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -356.118610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.118610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.363335 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.267 local terms energy: -134.880963 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 21.245 (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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -381.216588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.216588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.337707 (E_RNA) where: Base-Base interactions energy: -271.315 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.602 local terms energy: -126.529969 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 17.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -390.227333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.227333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.548807 (E_RNA) where: Base-Base interactions energy: -268.911 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.760 local terms energy: -143.876956 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 23.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -323.666361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.666361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.894601 (E_RNA) where: Base-Base interactions energy: -217.569 where: short stacking energy: -96.492 Base-Backbone interact. energy: -0.564 local terms energy: -124.762212 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 19.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -309.542345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.542345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.609967 (E_RNA) where: Base-Base interactions energy: -227.582 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.290 local terms energy: -103.752878 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 22.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -355.146473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.146473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.140910 (E_RNA) where: Base-Base interactions energy: -250.204 where: short stacking energy: -101.939 Base-Backbone interact. energy: -0.545 local terms energy: -123.391357 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 18.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -344.069216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.069216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.277479 (E_RNA) where: Base-Base interactions energy: -245.192 where: short stacking energy: -93.177 Base-Backbone interact. energy: -0.807 local terms energy: -119.278138 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 21.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -293.563924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.563924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.353483 (E_RNA) where: Base-Base interactions energy: -200.206 where: short stacking energy: -80.625 Base-Backbone interact. energy: -0.252 local terms energy: -117.896280 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 24.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -211.893953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.893953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.642826 (E_RNA) where: Base-Base interactions energy: -147.467 where: short stacking energy: -64.362 Base-Backbone interact. energy: -0.041 local terms energy: -89.134489 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 24.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -219.625542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.625542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.621231 (E_RNA) where: Base-Base interactions energy: -138.266 where: short stacking energy: -72.555 Base-Backbone interact. energy: -0.793 local terms energy: -108.562062 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 27.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -372.891713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.891713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.349140 (E_RNA) where: Base-Base interactions energy: -256.379 where: short stacking energy: -109.593 Base-Backbone interact. energy: -0.242 local terms energy: -133.728655 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 17.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -417.325438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.325438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.075011 (E_RNA) where: Base-Base interactions energy: -296.122 where: short stacking energy: -130.315 Base-Backbone interact. energy: -0.203 local terms energy: -136.716341 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 13.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -380.892221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.892221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.678291 (E_RNA) where: Base-Base interactions energy: -264.589 where: short stacking energy: -118.802 Base-Backbone interact. energy: 0.411 local terms energy: -135.500395 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 18.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -320.593815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.593815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.024176 (E_RNA) where: Base-Base interactions energy: -224.517 where: short stacking energy: -105.672 Base-Backbone interact. energy: -0.491 local terms energy: -123.016052 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 27.430 (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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -283.562466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.562466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.697750 (E_RNA) where: Base-Base interactions energy: -202.088 where: short stacking energy: -88.380 Base-Backbone interact. energy: -0.553 local terms energy: -106.396313 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 25.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -353.909124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.909124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.441346 (E_RNA) where: Base-Base interactions energy: -254.165 where: short stacking energy: -108.388 Base-Backbone interact. energy: 0.392 local terms energy: -117.668835 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 17.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -313.846118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.441605 (E_RNA) where: Base-Base interactions energy: -209.387 where: short stacking energy: -83.826 Base-Backbone interact. energy: 0.048 local terms energy: -119.951626 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 14.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -241.239528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.239528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.377603 (E_RNA) where: Base-Base interactions energy: -163.691 where: short stacking energy: -76.001 Base-Backbone interact. energy: 0.542 local terms energy: -98.228634 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 20.138 (S_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: 7 Temperature: 1.300000 Total energy: -337.834953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.834953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.435280 (E_RNA) where: Base-Base interactions energy: -238.449 where: short stacking energy: -104.012 Base-Backbone interact. energy: -1.127 local terms energy: -119.859244 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -221.075939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.075939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.596817 (E_RNA) where: Base-Base interactions energy: -145.621 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.122 local terms energy: -103.029347 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 25.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -454.081068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.081068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.341848 (E_RNA) where: Base-Base interactions energy: -323.301 where: short stacking energy: -131.103 Base-Backbone interact. energy: 0.349 local terms energy: -145.390744 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 14.261 (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: 8 Temperature: 0.950000 Total energy: -358.289570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.289570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.875286 (E_RNA) where: Base-Base interactions energy: -250.618 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.344 local terms energy: -128.886320 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 17.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.972 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -319.362749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.362749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.060996 (E_RNA) where: Base-Base interactions energy: -218.462 where: short stacking energy: -103.968 Base-Backbone interact. energy: -0.149 local terms energy: -125.449975 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 24.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -349.303188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.303188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.413671 (E_RNA) where: Base-Base interactions energy: -244.772 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.722 local terms energy: -124.918813 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 21.110 (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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -356.113497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.113497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.648233 (E_RNA) where: Base-Base interactions energy: -246.368 where: short stacking energy: -114.170 Base-Backbone interact. energy: 0.877 local terms energy: -132.157404 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 21.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -304.864233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.864233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.417921 (E_RNA) where: Base-Base interactions energy: -219.449 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.988 local terms energy: -110.981611 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 26.554 (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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -296.027501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.027501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.460319 (E_RNA) where: Base-Base interactions energy: -197.536 where: short stacking energy: -104.949 Base-Backbone interact. energy: -0.550 local terms energy: -124.374886 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 26.433 (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: 8 Temperature: 1.250000 Total energy: -257.521284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.521284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.100412 (E_RNA) where: Base-Base interactions energy: -174.110 where: short stacking energy: -77.040 Base-Backbone interact. energy: -0.284 local terms energy: -109.706606 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 26.579 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -266.142378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.142378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.748580 (E_RNA) where: Base-Base interactions energy: -181.618 where: short stacking energy: -84.119 Base-Backbone interact. energy: -1.375 local terms energy: -106.756437 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 23.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -316.133133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.456564 (E_RNA) where: Base-Base interactions energy: -230.720 where: short stacking energy: -104.542 Base-Backbone interact. energy: -0.036 local terms energy: -105.700273 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 20.323 (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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -451.360872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.360872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269107 (E_RNA) where: Base-Base interactions energy: -318.414 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.218 local terms energy: -145.636764 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 12.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -384.198935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.198935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.954619 (E_RNA) where: Base-Base interactions energy: -268.075 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.130 local terms energy: -133.749719 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 17.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -347.238927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.238927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.347068 (E_RNA) where: Base-Base interactions energy: -237.621 where: short stacking energy: -95.946 Base-Backbone interact. energy: -0.763 local terms energy: -129.963599 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 21.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -366.764087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.764087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.908050 (E_RNA) where: Base-Base interactions energy: -245.943 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.655 local terms energy: -142.310332 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 22.144 (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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -340.364236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.364236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.783950 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -107.596 Base-Backbone interact. energy: -1.792 local terms energy: -118.817413 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 16.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -335.310785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.310785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.960671 (E_RNA) where: Base-Base interactions energy: -228.498 where: short stacking energy: -102.852 Base-Backbone interact. energy: -0.134 local terms energy: -125.329067 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 18.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -304.864847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.864847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.903977 (E_RNA) where: Base-Base interactions energy: -219.909 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.565 local terms energy: -115.429868 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 31.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -265.074902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.074902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.764260 (E_RNA) where: Base-Base interactions energy: -171.483 where: short stacking energy: -79.996 Base-Backbone interact. energy: -1.781 local terms energy: -116.501068 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 24.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -220.999099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.999099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.861492 (E_RNA) where: Base-Base interactions energy: -130.278 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.631 local terms energy: -112.041003 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 21.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -308.861252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.861252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.263996 (E_RNA) where: Base-Base interactions energy: -215.207 where: short stacking energy: -102.755 Base-Backbone interact. energy: -0.296 local terms energy: -112.780619 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 19.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -440.833189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.833189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.409876 (E_RNA) where: Base-Base interactions energy: -298.981 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.172 local terms energy: -155.482179 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 13.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -400.882789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.882789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.285937 (E_RNA) where: Base-Base interactions energy: -289.080 where: short stacking energy: -122.010 Base-Backbone interact. energy: -1.121 local terms energy: -127.084773 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 16.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -380.765092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.765092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.149815 (E_RNA) where: Base-Base interactions energy: -265.958 where: short stacking energy: -121.451 Base-Backbone interact. energy: -0.077 local terms energy: -133.115242 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 18.385 (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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -332.705736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.705736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.928262 (E_RNA) where: Base-Base interactions energy: -229.603 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.506 local terms energy: -121.819731 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 19.223 (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: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -348.726554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.726554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.439769 (E_RNA) where: Base-Base interactions energy: -243.792 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.147 local terms energy: -123.500947 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 18.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -343.353399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.353399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.538779 (E_RNA) where: Base-Base interactions energy: -243.521 where: short stacking energy: -101.565 Base-Backbone interact. energy: 0.304 local terms energy: -119.063799 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 15.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -315.341226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.341226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.223757 (E_RNA) where: Base-Base interactions energy: -230.970 where: short stacking energy: -90.142 Base-Backbone interact. energy: -0.314 local terms energy: -101.939637 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 17.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -306.632545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.632545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.857916 (E_RNA) where: Base-Base interactions energy: -209.594 where: short stacking energy: -101.487 Base-Backbone interact. energy: -1.402 local terms energy: -116.862440 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 21.225 (S_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: 10 Temperature: 1.300000 Total energy: -358.652283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.652283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.871151 (E_RNA) where: Base-Base interactions energy: -244.252 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.099 local terms energy: -129.519797 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 15.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -213.717592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.717592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.290564 (E_RNA) where: Base-Base interactions energy: -133.436 where: short stacking energy: -66.222 Base-Backbone interact. energy: -0.390 local terms energy: -100.464844 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 20.573 (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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -437.248074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.248074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.226115 (E_RNA) where: Base-Base interactions energy: -310.283 where: short stacking energy: -129.845 Base-Backbone interact. energy: 0.346 local terms energy: -146.288513 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 18.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -398.130101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.130101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.532511 (E_RNA) where: Base-Base interactions energy: -278.901 where: short stacking energy: -137.087 Base-Backbone interact. energy: -1.337 local terms energy: -135.893588 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 17.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -379.807393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.807393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.124720 (E_RNA) where: Base-Base interactions energy: -268.915 where: short stacking energy: -122.602 Base-Backbone interact. energy: -0.296 local terms energy: -129.913337 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 19.317 (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: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -384.183138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.183138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.066897 (E_RNA) where: Base-Base interactions energy: -265.575 where: short stacking energy: -125.116 Base-Backbone interact. energy: -0.299 local terms energy: -134.192980 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 15.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -309.919545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.919545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.572639 (E_RNA) where: Base-Base interactions energy: -211.636 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.158 local terms energy: -119.778805 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 21.653 (S_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: 11 Temperature: 1.150000 Total energy: -333.757729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.757729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.950397 (E_RNA) where: Base-Base interactions energy: -233.862 where: short stacking energy: -101.290 Base-Backbone interact. energy: -0.154 local terms energy: -120.934673 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 21.193 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -300.233061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.233061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.161719 (E_RNA) where: Base-Base interactions energy: -210.408 where: short stacking energy: -98.317 Base-Backbone interact. energy: -1.986 local terms energy: -117.767118 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 29.929 (S_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: 11 Temperature: 1.250000 Total energy: -384.421789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.421789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.374148 (E_RNA) where: Base-Base interactions energy: -268.565 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.695 local terms energy: -130.114411 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 14.952 (S_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: 11 Temperature: 1.300000 Total energy: -308.214373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.214373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.935065 (E_RNA) where: Base-Base interactions energy: -225.901 where: short stacking energy: -89.058 Base-Backbone interact. energy: 0.479 local terms energy: -107.513516 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 24.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -244.080404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.080404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.860018 (E_RNA) where: Base-Base interactions energy: -159.598 where: short stacking energy: -75.926 Base-Backbone interact. energy: -0.226 local terms energy: -108.035889 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 23.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -436.058497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.058497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.709835 (E_RNA) where: Base-Base interactions energy: -313.452 where: short stacking energy: -120.504 Base-Backbone interact. energy: -0.121 local terms energy: -140.227168 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 17.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -411.918977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.918977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.032373 (E_RNA) where: Base-Base interactions energy: -278.469 where: short stacking energy: -136.434 Base-Backbone interact. energy: -0.629 local terms energy: -154.352511 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 21.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -366.599197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.599197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.686198 (E_RNA) where: Base-Base interactions energy: -248.970 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.750 local terms energy: -133.965570 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 17.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -377.976864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.976864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.509428 (E_RNA) where: Base-Base interactions energy: -262.939 where: short stacking energy: -115.018 Base-Backbone interact. energy: -0.426 local terms energy: -132.144446 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 17.533 (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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -369.098129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.098129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.190218 (E_RNA) where: Base-Base interactions energy: -253.709 where: short stacking energy: -114.495 Base-Backbone interact. energy: -0.029 local terms energy: -134.452306 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 19.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -300.008586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.008586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.671228 (E_RNA) where: Base-Base interactions energy: -216.356 where: short stacking energy: -91.254 Base-Backbone interact. energy: 0.324 local terms energy: -108.639021 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 24.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -328.355102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.355102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.247577 (E_RNA) where: Base-Base interactions energy: -239.710 where: short stacking energy: -104.059 Base-Backbone interact. energy: -0.288 local terms energy: -112.248768 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 23.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -354.631099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.631099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.552739 (E_RNA) where: Base-Base interactions energy: -238.315 where: short stacking energy: -125.543 Base-Backbone interact. energy: -0.020 local terms energy: -129.217245 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 12.922 (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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -316.070005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.070005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.821498 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.543 local terms energy: -108.578116 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 23.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -215.954994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.954994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.254124 (E_RNA) where: Base-Base interactions energy: -145.540 where: short stacking energy: -67.266 Base-Backbone interact. energy: 0.741 local terms energy: -95.454898 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 24.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -436.127496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.127496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.688725 (E_RNA) where: Base-Base interactions energy: -307.968 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.160 local terms energy: -151.870119 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 21.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -390.744219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.744219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.789737 (E_RNA) where: Base-Base interactions energy: -278.906 where: short stacking energy: -126.614 Base-Backbone interact. energy: -1.490 local terms energy: -130.394045 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 20.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -385.518873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.518873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.637893 (E_RNA) where: Base-Base interactions energy: -269.980 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.463 local terms energy: -140.194885 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 25.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -374.491870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.491870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.698992 (E_RNA) where: Base-Base interactions energy: -268.296 where: short stacking energy: -110.938 Base-Backbone interact. energy: -0.958 local terms energy: -130.445797 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 25.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -358.713771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.713771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.176164 (E_RNA) where: Base-Base interactions energy: -242.678 where: short stacking energy: -93.985 Base-Backbone interact. energy: 0.317 local terms energy: -139.814856 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 23.462 (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: 13 Temperature: 1.150000 Total energy: -335.571114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.571114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.822837 (E_RNA) where: Base-Base interactions energy: -234.194 where: short stacking energy: -117.058 Base-Backbone interact. energy: 0.973 local terms energy: -128.601048 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 26.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -287.159299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.159299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.525587 (E_RNA) where: Base-Base interactions energy: -192.808 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.256 local terms energy: -118.460999 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 24.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -350.001022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.001022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.380533 (E_RNA) where: Base-Base interactions energy: -232.862 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.444 local terms energy: -136.074344 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 19.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -309.972228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.972228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.515036 (E_RNA) where: Base-Base interactions energy: -222.391 where: short stacking energy: -100.407 Base-Backbone interact. energy: -0.909 local terms energy: -101.215311 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 14.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -246.594031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.594031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.953789 (E_RNA) where: Base-Base interactions energy: -158.688 where: short stacking energy: -64.323 Base-Backbone interact. energy: -0.327 local terms energy: -114.939028 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 27.360 (S_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: 14 Temperature: 0.900000 Total energy: -445.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.906321 (E_RNA) where: Base-Base interactions energy: -319.109 where: short stacking energy: -128.098 Base-Backbone interact. energy: -0.186 local terms energy: -143.611777 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 16.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -392.580979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.580979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.234566 (E_RNA) where: Base-Base interactions energy: -277.831 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.827 local terms energy: -136.576138 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 22.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -384.699579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.699579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.177599 (E_RNA) where: Base-Base interactions energy: -268.635 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.740 local terms energy: -138.802511 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 23.478 (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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -389.722802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.722802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.385318 (E_RNA) where: Base-Base interactions energy: -277.931 where: short stacking energy: -120.369 Base-Backbone interact. energy: -0.648 local terms energy: -131.807047 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 20.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -360.842319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.842319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.358240 (E_RNA) where: Base-Base interactions energy: -262.953 where: short stacking energy: -110.742 Base-Backbone interact. energy: 0.054 local terms energy: -120.459589 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 22.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -351.409574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.409574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.493667 (E_RNA) where: Base-Base interactions energy: -245.168 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.138 local terms energy: -128.188149 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 22.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -343.371021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.371021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.270512 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -112.281 Base-Backbone interact. energy: -1.387 local terms energy: -123.149170 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 17.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -281.992004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.992004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.818804 (E_RNA) where: Base-Base interactions energy: -185.882 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.071 local terms energy: -113.867710 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 17.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -315.830123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.830123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.814248 (E_RNA) where: Base-Base interactions energy: -233.502 where: short stacking energy: -107.423 Base-Backbone interact. energy: 2.052 local terms energy: -111.364179 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 26.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -197.507478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.507478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.876484 (E_RNA) where: Base-Base interactions energy: -143.976 where: short stacking energy: -66.630 Base-Backbone interact. energy: 0.805 local terms energy: -87.705929 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 33.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -428.370387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.370387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.109558 (E_RNA) where: Base-Base interactions energy: -297.553 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.215 local terms energy: -146.342044 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 15.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -392.083833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.083833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.606431 (E_RNA) where: Base-Base interactions energy: -268.971 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.161 local terms energy: -145.473881 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 22.523 (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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -386.578483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.578483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.502775 (E_RNA) where: Base-Base interactions energy: -272.889 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.282 local terms energy: -132.332415 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 18.924 (S_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: 15 Temperature: 1.050000 Total energy: -374.204911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.204911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.170928 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -108.482 Base-Backbone interact. energy: -0.338 local terms energy: -127.980394 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 20.966 (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: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -365.229979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.229979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.094075 (E_RNA) where: Base-Base interactions energy: -252.280 where: short stacking energy: -113.967 Base-Backbone interact. energy: -1.005 local terms energy: -133.808569 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 21.864 (S_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: 15 Temperature: 1.150000 Total energy: -357.736368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.736368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.236440 (E_RNA) where: Base-Base interactions energy: -243.582 where: short stacking energy: -114.187 Base-Backbone interact. energy: -0.604 local terms energy: -134.050001 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 20.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -333.238067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.238067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.563491 (E_RNA) where: Base-Base interactions energy: -217.436 where: short stacking energy: -113.672 Base-Backbone interact. energy: -0.684 local terms energy: -133.443940 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 18.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -324.320059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.320059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.734541 (E_RNA) where: Base-Base interactions energy: -239.466 where: short stacking energy: -100.775 Base-Backbone interact. energy: -0.802 local terms energy: -104.466594 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 20.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -275.264649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.264649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.471719 (E_RNA) where: Base-Base interactions energy: -190.201 where: short stacking energy: -103.339 Base-Backbone interact. energy: 2.302 local terms energy: -108.572732 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 21.207 (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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -241.629532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.629532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.978600 (E_RNA) where: Base-Base interactions energy: -168.049 where: short stacking energy: -64.792 Base-Backbone interact. energy: -1.077 local terms energy: -94.852561 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 22.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -415.525759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.525759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.919763 (E_RNA) where: Base-Base interactions energy: -281.451 where: short stacking energy: -127.036 Base-Backbone interact. energy: -0.315 local terms energy: -155.189995 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 21.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -427.970636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.970636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.860029 (E_RNA) where: Base-Base interactions energy: -303.671 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.180 local terms energy: -140.008593 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 15.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -395.284679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.284679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.766430 (E_RNA) where: Base-Base interactions energy: -275.107 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.281 local terms energy: -136.378032 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 16.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -392.293351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.293351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.054059 (E_RNA) where: Base-Base interactions energy: -278.360 where: short stacking energy: -116.645 Base-Backbone interact. energy: 0.542 local terms energy: -136.236143 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 21.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -390.765716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.765716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.849038 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.286 local terms energy: -145.342589 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 22.083 (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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -360.734126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.734126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.605566 (E_RNA) where: Base-Base interactions energy: -251.289 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.060 local terms energy: -131.655896 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 18.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -343.564546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.564546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.979192 (E_RNA) where: Base-Base interactions energy: -226.570 where: short stacking energy: -112.462 Base-Backbone interact. energy: -0.073 local terms energy: -138.336563 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 21.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -350.054841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.054841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.857233 (E_RNA) where: Base-Base interactions energy: -239.293 where: short stacking energy: -105.452 Base-Backbone interact. energy: -0.099 local terms energy: -127.465679 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 16.802 (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: 16 Temperature: 1.300000 Total energy: -281.610428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.610428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.414118 (E_RNA) where: Base-Base interactions energy: -192.847 where: short stacking energy: -84.605 Base-Backbone interact. energy: -1.021 local terms energy: -100.545699 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 12.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -271.576106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.576106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.385386 (E_RNA) where: Base-Base interactions energy: -186.380 where: short stacking energy: -80.030 Base-Backbone interact. energy: 0.125 local terms energy: -105.130425 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 19.809 (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: 17 Temperature: 0.900000 Total energy: -425.595933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.595933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.048583 (E_RNA) where: Base-Base interactions energy: -292.932 where: short stacking energy: -138.743 Base-Backbone interact. energy: -0.242 local terms energy: -151.875437 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 19.453 (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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -422.603825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.603825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.652055 (E_RNA) where: Base-Base interactions energy: -306.904 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.208 local terms energy: -135.751670 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 20.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -386.689444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.689444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.787163 (E_RNA) where: Base-Base interactions energy: -271.355 where: short stacking energy: -110.126 Base-Backbone interact. energy: -0.211 local terms energy: -135.517884 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 20.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -395.105194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.105194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.730924 (E_RNA) where: Base-Base interactions energy: -288.906 where: short stacking energy: -129.577 Base-Backbone interact. energy: 3.721 local terms energy: -129.546200 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 19.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -374.327523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.327523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.795023 (E_RNA) where: Base-Base interactions energy: -266.943 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.304 local terms energy: -133.547713 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 26.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -364.002597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.002597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.754293 (E_RNA) where: Base-Base interactions energy: -262.667 where: short stacking energy: -98.914 Base-Backbone interact. energy: -0.016 local terms energy: -115.070907 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 13.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -352.795168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.795168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.486787 (E_RNA) where: Base-Base interactions energy: -228.659 where: short stacking energy: -91.058 Base-Backbone interact. energy: -0.298 local terms energy: -143.629806 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 19.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -353.913431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.913431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849002 (E_RNA) where: Base-Base interactions energy: -257.039 where: short stacking energy: -114.315 Base-Backbone interact. energy: 1.241 local terms energy: -119.051078 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 20.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -283.916912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.279725 (E_RNA) where: Base-Base interactions energy: -190.989 where: short stacking energy: -92.078 Base-Backbone interact. energy: -0.064 local terms energy: -115.226093 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 22.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -254.583807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.583807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.075823 (E_RNA) where: Base-Base interactions energy: -175.855 where: short stacking energy: -81.833 Base-Backbone interact. energy: 0.952 local terms energy: -103.172531 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 23.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -434.329787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.329787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.435195 (E_RNA) where: Base-Base interactions energy: -300.137 where: short stacking energy: -133.291 Base-Backbone interact. energy: -0.139 local terms energy: -154.159347 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 20.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -414.356154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.356154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.818733 (E_RNA) where: Base-Base interactions energy: -284.514 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.361 local terms energy: -148.944053 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 19.463 (S_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: 18 Temperature: 1.000000 Total energy: -401.082607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.082607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.558423 (E_RNA) where: Base-Base interactions energy: -279.489 where: short stacking energy: -124.925 Base-Backbone interact. energy: -0.009 local terms energy: -141.060295 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 19.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -381.975972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.975972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.159717 (E_RNA) where: Base-Base interactions energy: -270.513 where: short stacking energy: -119.044 Base-Backbone interact. energy: -0.442 local terms energy: -133.540091 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 22.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -383.512619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.512619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.077023 (E_RNA) where: Base-Base interactions energy: -275.463 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.744 local terms energy: -123.870016 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 16.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -379.173196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.173196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.852419 (E_RNA) where: Base-Base interactions energy: -276.878 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.301 local terms energy: -124.673473 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 22.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -385.055415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.055415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.870455 (E_RNA) where: Base-Base interactions energy: -256.094 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.073 local terms energy: -145.704096 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 16.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -330.380797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.380797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.499111 (E_RNA) where: Base-Base interactions energy: -242.958 where: short stacking energy: -98.229 Base-Backbone interact. energy: -0.028 local terms energy: -116.513297 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 29.118 (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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -262.087189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.087189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.957899 (E_RNA) where: Base-Base interactions energy: -184.162 where: short stacking energy: -92.498 Base-Backbone interact. energy: -0.334 local terms energy: -107.461945 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 29.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -255.421250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.421250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.137477 (E_RNA) where: Base-Base interactions energy: -171.882 where: short stacking energy: -80.822 Base-Backbone interact. energy: 2.409 local terms energy: -105.664465 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 19.716 (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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -433.518607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.518607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.492517 (E_RNA) where: Base-Base interactions energy: -312.668 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.515 local terms energy: -140.308870 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 19.974 (S_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: 19 Temperature: 0.950000 Total energy: -405.205418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.205418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.242791 (E_RNA) where: Base-Base interactions energy: -283.041 where: short stacking energy: -125.411 Base-Backbone interact. energy: 1.589 local terms energy: -141.790907 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 18.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -404.264225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.264225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.749348 (E_RNA) where: Base-Base interactions energy: -299.241 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.048 local terms energy: -125.460533 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 20.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -427.667061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.667061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.171234 (E_RNA) where: Base-Base interactions energy: -306.172 where: short stacking energy: -131.343 Base-Backbone interact. energy: 0.592 local terms energy: -136.590716 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 14.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -339.559837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.559837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.858916 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.482 local terms energy: -125.578715 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 20.299 (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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -426.557529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.557529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.044261 (E_RNA) where: Base-Base interactions energy: -299.676 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.173 local terms energy: -141.194930 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 14.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -359.135310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.135310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.157508 (E_RNA) where: Base-Base interactions energy: -253.307 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.483 local terms energy: -124.367641 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 19.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -300.564524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.564524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.736913 (E_RNA) where: Base-Base interactions energy: -208.797 where: short stacking energy: -92.728 Base-Backbone interact. energy: -0.116 local terms energy: -115.246116 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 20.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -285.207448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.207448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.631430 (E_RNA) where: Base-Base interactions energy: -199.112 where: short stacking energy: -88.753 Base-Backbone interact. energy: 3.870 local terms energy: -108.390245 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 18.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -237.605979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.605979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.042973 (E_RNA) where: Base-Base interactions energy: -154.419 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.027 local terms energy: -105.596678 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 22.437 (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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -428.216085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.216085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.659422 (E_RNA) where: Base-Base interactions energy: -315.568 where: short stacking energy: -141.408 Base-Backbone interact. energy: -0.218 local terms energy: -131.873596 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 19.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -387.797396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.797396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.613055 (E_RNA) where: Base-Base interactions energy: -265.489 where: short stacking energy: -126.341 Base-Backbone interact. energy: -0.426 local terms energy: -141.698675 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 19.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -412.458470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.458470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.264702 (E_RNA) where: Base-Base interactions energy: -298.190 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.039 local terms energy: -134.035662 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 19.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -397.506027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.506027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.358859 (E_RNA) where: Base-Base interactions energy: -276.227 where: short stacking energy: -125.347 Base-Backbone interact. energy: -0.288 local terms energy: -139.844061 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 18.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -445.547001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.547001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.078974 (E_RNA) where: Base-Base interactions energy: -313.398 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.151 local terms energy: -143.529070 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -341.808602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.808602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.505435 (E_RNA) where: Base-Base interactions energy: -244.334 where: short stacking energy: -113.616 Base-Backbone interact. energy: -1.263 local terms energy: -113.908229 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 17.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -350.385497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.385497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.380561 (E_RNA) where: Base-Base interactions energy: -237.044 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.751 local terms energy: -130.585183 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 17.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -315.496316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.496316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.858769 (E_RNA) where: Base-Base interactions energy: -232.997 where: short stacking energy: -101.381 Base-Backbone interact. energy: -0.693 local terms energy: -113.820300 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 30.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -287.587423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.587423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.804477 (E_RNA) where: Base-Base interactions energy: -193.448 where: short stacking energy: -97.007 Base-Backbone interact. energy: -0.520 local terms energy: -111.836538 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 18.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -198.198495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.198495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.099148 (E_RNA) where: Base-Base interactions energy: -136.497 where: short stacking energy: -44.288 Base-Backbone interact. energy: -1.540 local terms energy: -85.061582 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 24.901 (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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -436.182282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.182282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.094980 (E_RNA) where: Base-Base interactions energy: -305.607 where: short stacking energy: -127.272 Base-Backbone interact. energy: -0.219 local terms energy: -150.269643 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 19.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -430.506461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.506461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.737842 (E_RNA) where: Base-Base interactions energy: -297.506 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.022 local terms energy: -146.210716 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 13.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -397.105680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.105680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.305195 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -120.920 Base-Backbone interact. energy: -1.020 local terms energy: -147.040174 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 18.200 (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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -438.551870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.551870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.362928 (E_RNA) where: Base-Base interactions energy: -314.376 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.327 local terms energy: -135.660028 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 11.811 (S_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: 21 Temperature: 1.100000 Total energy: -372.831004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.831004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.533561 (E_RNA) where: Base-Base interactions energy: -262.851 where: short stacking energy: -122.417 Base-Backbone interact. energy: -1.912 local terms energy: -127.770630 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 19.703 (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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -363.644944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.644944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771680 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -118.856 Base-Backbone interact. energy: -0.461 local terms energy: -130.413811 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 25.127 (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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -345.833865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.833865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.975929 (E_RNA) where: Base-Base interactions energy: -251.874 where: short stacking energy: -100.089 Base-Backbone interact. energy: -0.033 local terms energy: -116.068608 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 22.142 (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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -315.420396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.420396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.876714 (E_RNA) where: Base-Base interactions energy: -203.779 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.048 local terms energy: -126.049939 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 14.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -309.419277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.419277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.872134 (E_RNA) where: Base-Base interactions energy: -207.927 where: short stacking energy: -97.899 Base-Backbone interact. energy: -0.353 local terms energy: -117.592751 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 16.453 (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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -238.724666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.724666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.067159 (E_RNA) where: Base-Base interactions energy: -163.157 where: short stacking energy: -77.696 Base-Backbone interact. energy: 1.388 local terms energy: -102.297827 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 25.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -443.397251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.397251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.338369 (E_RNA) where: Base-Base interactions energy: -304.290 where: short stacking energy: -139.212 Base-Backbone interact. energy: 1.777 local terms energy: -155.826293 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 14.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -428.231618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.231618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.186371 (E_RNA) where: Base-Base interactions energy: -312.262 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.759 local terms energy: -136.165568 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 20.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -462.133846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.133846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.914894 (E_RNA) where: Base-Base interactions energy: -332.667 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.056 local terms energy: -144.191299 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 14.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -391.261725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.261725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.539955 (E_RNA) where: Base-Base interactions energy: -273.595 where: short stacking energy: -131.936 Base-Backbone interact. energy: -0.803 local terms energy: -136.141146 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 19.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -409.716840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.716840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.743221 (E_RNA) where: Base-Base interactions energy: -289.234 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.266 local terms energy: -140.243300 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 20.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -355.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.604147 (E_RNA) where: Base-Base interactions energy: -253.808 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.147 local terms energy: -122.648173 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 21.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -313.708864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.708864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.757958 (E_RNA) where: Base-Base interactions energy: -219.202 where: short stacking energy: -98.647 Base-Backbone interact. energy: 0.912 local terms energy: -115.467198 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 20.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -330.144635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.144635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.705645 (E_RNA) where: Base-Base interactions energy: -223.619 where: short stacking energy: -99.671 Base-Backbone interact. energy: -1.179 local terms energy: -123.681696 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 17.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -237.466763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.466763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.981740 (E_RNA) where: Base-Base interactions energy: -168.909 where: short stacking energy: -80.226 Base-Backbone interact. energy: 3.360 local terms energy: -99.432879 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 27.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -277.875858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.875858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.152990 (E_RNA) where: Base-Base interactions energy: -197.849 where: short stacking energy: -90.778 Base-Backbone interact. energy: -0.170 local terms energy: -98.133510 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 18.277 (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: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -448.069619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.069619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.747944 (E_RNA) where: Base-Base interactions energy: -301.473 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.353 local terms energy: -159.921926 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 13.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -468.764891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.764891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.817303 (E_RNA) where: Base-Base interactions energy: -322.613 where: short stacking energy: -144.777 Base-Backbone interact. energy: 0.414 local terms energy: -159.618880 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 13.052 (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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -409.910401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.910401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.593640 (E_RNA) where: Base-Base interactions energy: -288.534 where: short stacking energy: -130.150 Base-Backbone interact. energy: -0.414 local terms energy: -140.645755 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 19.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -408.821504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.821504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.327294 (E_RNA) where: Base-Base interactions energy: -293.841 where: short stacking energy: -116.494 Base-Backbone interact. energy: -1.250 local terms energy: -133.236628 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 19.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -388.138951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.138951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.394303 (E_RNA) where: Base-Base interactions energy: -257.550 where: short stacking energy: -124.267 Base-Backbone interact. energy: -0.592 local terms energy: -152.252736 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 22.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -381.548582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.548582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.473754 (E_RNA) where: Base-Base interactions energy: -271.858 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.097 local terms energy: -131.518777 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 21.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -343.371456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.371456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.852506 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -98.301 Base-Backbone interact. energy: 0.159 local terms energy: -122.519311 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 14.481 (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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -303.548501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.548501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.232760 (E_RNA) where: Base-Base interactions energy: -206.636 where: short stacking energy: -90.789 Base-Backbone interact. energy: -0.187 local terms energy: -117.409932 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 20.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -229.837367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.837367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.335311 (E_RNA) where: Base-Base interactions energy: -145.321 where: short stacking energy: -80.800 Base-Backbone interact. energy: -1.055 local terms energy: -109.958846 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 26.498 (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: 23 Temperature: 1.350000 Total energy: -303.818900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.818900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.160105 (E_RNA) where: Base-Base interactions energy: -222.283 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.117 local terms energy: -101.760423 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 20.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -473.729525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.729525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.590986 (E_RNA) where: Base-Base interactions energy: -314.105 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.143 local terms energy: -170.343365 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 10.861 (S_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: 24 Temperature: 0.950000 Total energy: -435.173017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.173017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.625937 (E_RNA) where: Base-Base interactions energy: -297.127 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.815 local terms energy: -151.683919 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 14.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -400.911008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.911008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.209365 (E_RNA) where: Base-Base interactions energy: -280.355 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.262 local terms energy: -141.592636 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 21.298 (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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -400.364265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.364265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.499830 (E_RNA) where: Base-Base interactions energy: -283.158 where: short stacking energy: -129.758 Base-Backbone interact. energy: -0.041 local terms energy: -143.300856 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 26.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -381.000072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.000072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.244429 (E_RNA) where: Base-Base interactions energy: -270.097 where: short stacking energy: -129.553 Base-Backbone interact. energy: -0.613 local terms energy: -127.534758 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 17.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -367.142472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.142472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.745246 (E_RNA) where: Base-Base interactions energy: -277.489 where: short stacking energy: -113.320 Base-Backbone interact. energy: 0.725 local terms energy: -112.981425 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 22.603 (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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -321.682500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.682500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.775302 (E_RNA) where: Base-Base interactions energy: -245.048 where: short stacking energy: -89.960 Base-Backbone interact. energy: -2.205 local terms energy: -94.522943 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 20.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -359.621748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.621748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.718069 (E_RNA) where: Base-Base interactions energy: -256.876 where: short stacking energy: -119.301 Base-Backbone interact. energy: 0.324 local terms energy: -126.165873 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 23.096 (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: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -322.057648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.057648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.488932 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.428 local terms energy: -131.229615 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 29.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -209.026344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.026344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.468880 (E_RNA) where: Base-Base interactions energy: -131.549 where: short stacking energy: -57.946 Base-Backbone interact. energy: -0.943 local terms energy: -97.619175 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 18.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -476.283513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.283513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.441499 (E_RNA) where: Base-Base interactions energy: -323.781 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.010 local terms energy: -166.650474 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 14.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -427.397369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.397369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.065271 (E_RNA) where: Base-Base interactions energy: -301.869 where: short stacking energy: -139.169 Base-Backbone interact. energy: 2.698 local terms energy: -147.894110 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 19.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -410.999694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.999694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.313387 (E_RNA) where: Base-Base interactions energy: -295.179 where: short stacking energy: -125.307 Base-Backbone interact. energy: -0.327 local terms energy: -138.807715 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 23.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -392.784273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.784273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.477570 (E_RNA) where: Base-Base interactions energy: -275.446 where: short stacking energy: -123.200 Base-Backbone interact. energy: 0.364 local terms energy: -137.395246 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 19.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -373.836486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.836486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.486499 (E_RNA) where: Base-Base interactions energy: -253.559 where: short stacking energy: -114.761 Base-Backbone interact. energy: -0.716 local terms energy: -131.211253 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 11.650 (S_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: 25 Temperature: 1.150000 Total energy: -318.911431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.911431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.409728 (E_RNA) where: Base-Base interactions energy: -216.848 where: short stacking energy: -94.256 Base-Backbone interact. energy: 0.037 local terms energy: -121.598514 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 19.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -345.110408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.110408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.116668 (E_RNA) where: Base-Base interactions energy: -240.865 where: short stacking energy: -110.357 Base-Backbone interact. energy: -0.580 local terms energy: -121.671834 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 18.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -367.108354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.108354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.910521 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.576 local terms energy: -115.481856 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 15.802 (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: 25 Temperature: 1.300000 Total energy: -350.200026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.200026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.212238 (E_RNA) where: Base-Base interactions energy: -236.711 where: short stacking energy: -105.017 Base-Backbone interact. energy: 0.085 local terms energy: -127.585857 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 14.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -232.439090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.439090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.090914 (E_RNA) where: Base-Base interactions energy: -150.201 where: short stacking energy: -76.495 Base-Backbone interact. energy: 1.250 local terms energy: -109.139479 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 25.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -483.194905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.194905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.247912 (E_RNA) where: Base-Base interactions energy: -327.236 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.002 local terms energy: -170.010418 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 14.053 (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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -428.164965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.164965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.281263 (E_RNA) where: Base-Base interactions energy: -307.657 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.191 local terms energy: -137.433053 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 17.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -386.880084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.880084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.566138 (E_RNA) where: Base-Base interactions energy: -282.456 where: short stacking energy: -124.601 Base-Backbone interact. energy: -0.161 local terms energy: -118.949373 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 14.686 (S_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: 26 Temperature: 1.050000 Total energy: -371.614332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.614332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.335444 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -122.435 Base-Backbone interact. energy: -1.151 local terms energy: -130.949488 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 17.721 (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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -376.714154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.714154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.385600 (E_RNA) where: Base-Base interactions energy: -254.136 where: short stacking energy: -117.622 Base-Backbone interact. energy: 2.397 local terms energy: -141.645902 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 16.671 (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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -358.679712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.679712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.125175 (E_RNA) where: Base-Base interactions energy: -251.487 where: short stacking energy: -115.907 Base-Backbone interact. energy: -0.772 local terms energy: -124.866085 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 18.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -352.732396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.732396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.550652 (E_RNA) where: Base-Base interactions energy: -254.276 where: short stacking energy: -116.712 Base-Backbone interact. energy: 2.468 local terms energy: -124.742291 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 23.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -318.272481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.272481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.979987 (E_RNA) where: Base-Base interactions energy: -207.022 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.134 local terms energy: -136.824200 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 25.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -331.380665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.380665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.311815 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -98.205 Base-Backbone interact. energy: -0.054 local terms energy: -117.783475 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 12.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -216.908503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.908503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.556876 (E_RNA) where: Base-Base interactions energy: -142.150 where: short stacking energy: -74.709 Base-Backbone interact. energy: -0.004 local terms energy: -101.639634 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 24.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -485.495092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.492213 (E_RNA) where: Base-Base interactions energy: -331.865 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.205 local terms energy: -169.422178 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 15.997 (S_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: 27 Temperature: 0.950000 Total energy: -429.090573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.090573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.793907 (E_RNA) where: Base-Base interactions energy: -298.758 where: short stacking energy: -124.465 Base-Backbone interact. energy: 0.971 local terms energy: -146.006064 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 14.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -399.511682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.511682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.104433 (E_RNA) where: Base-Base interactions energy: -286.395 where: short stacking energy: -115.225 Base-Backbone interact. energy: -0.221 local terms energy: -136.488592 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 23.593 (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: 27 Temperature: 1.050000 Total energy: -391.517181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.517181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.719823 (E_RNA) where: Base-Base interactions energy: -269.958 where: short stacking energy: -112.281 Base-Backbone interact. energy: -0.696 local terms energy: -140.066176 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 19.203 (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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -377.602988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.433995 (E_RNA) where: Base-Base interactions energy: -264.639 where: short stacking energy: -114.267 Base-Backbone interact. energy: 0.333 local terms energy: -134.127925 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 20.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -387.454734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.454734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.696606 (E_RNA) where: Base-Base interactions energy: -270.839 where: short stacking energy: -119.141 Base-Backbone interact. energy: -0.397 local terms energy: -132.460492 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 16.242 (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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -307.069940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.069940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.964078 (E_RNA) where: Base-Base interactions energy: -210.889 where: short stacking energy: -86.460 Base-Backbone interact. energy: -0.570 local terms energy: -118.864649 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 22.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -315.579615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.579615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.204748 (E_RNA) where: Base-Base interactions energy: -227.871 where: short stacking energy: -98.469 Base-Backbone interact. energy: 1.737 local terms energy: -109.071594 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 19.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -316.610654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.610654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.345942 (E_RNA) where: Base-Base interactions energy: -223.323 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.801 local terms energy: -113.221518 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 20.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -212.993395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.993395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.387005 (E_RNA) where: Base-Base interactions energy: -143.068 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.735 local terms energy: -95.583498 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 26.394 (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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -481.263877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.263877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.286864 (E_RNA) where: Base-Base interactions energy: -343.593 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.010 local terms energy: -154.684411 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -437.338384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.338384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.196333 (E_RNA) where: Base-Base interactions energy: -317.704 where: short stacking energy: -130.445 Base-Backbone interact. energy: 2.664 local terms energy: -140.155587 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 17.858 (S_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: 28 Temperature: 1.000000 Total energy: -392.341174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.341174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.699331 (E_RNA) where: Base-Base interactions energy: -275.693 where: short stacking energy: -116.830 Base-Backbone interact. energy: 0.561 local terms energy: -136.567707 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 19.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -384.900970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.900970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.571790 (E_RNA) where: Base-Base interactions energy: -259.821 where: short stacking energy: -113.804 Base-Backbone interact. energy: -0.287 local terms energy: -150.463335 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 25.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -394.244775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.244775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.698574 (E_RNA) where: Base-Base interactions energy: -286.437 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.249 local terms energy: -128.012742 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 20.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -360.744389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.744389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.573653 (E_RNA) where: Base-Base interactions energy: -258.242 where: short stacking energy: -111.473 Base-Backbone interact. energy: -1.122 local terms energy: -123.209040 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 21.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -343.408177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.408177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.470690 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -100.158 Base-Backbone interact. energy: 1.774 local terms energy: -130.111814 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 18.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -288.161366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.161366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.140438 (E_RNA) where: Base-Base interactions energy: -198.312 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.114 local terms energy: -108.714104 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 18.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -273.592021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.592021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.234829 (E_RNA) where: Base-Base interactions energy: -181.929 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.349 local terms energy: -113.957267 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 22.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -197.963041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.963041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.929063 (E_RNA) where: Base-Base interactions energy: -139.261 where: short stacking energy: -61.961 Base-Backbone interact. energy: -0.598 local terms energy: -82.069314 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 23.966 (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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -471.370133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.370133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905224 (E_RNA) where: Base-Base interactions energy: -324.600 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.009 local terms energy: -164.579352 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 16.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -444.050692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.050692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.980738 (E_RNA) where: Base-Base interactions energy: -314.847 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.017 local terms energy: -147.117329 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 17.930 (S_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: 29 Temperature: 1.000000 Total energy: -403.765850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.765850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.197752 (E_RNA) where: Base-Base interactions energy: -293.431 where: short stacking energy: -122.544 Base-Backbone interact. energy: -0.445 local terms energy: -132.321633 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 22.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -396.708466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.708466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.250137 (E_RNA) where: Base-Base interactions energy: -272.353 where: short stacking energy: -125.529 Base-Backbone interact. energy: -1.221 local terms energy: -138.675836 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 15.542 (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: 29 Temperature: 1.100000 Total energy: -366.582183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.582183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.903973 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -105.205 Base-Backbone interact. energy: -0.118 local terms energy: -127.970139 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 18.322 (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: 29 Temperature: 1.150000 Total energy: -341.296693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.296693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.659470 (E_RNA) where: Base-Base interactions energy: -225.275 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.053 local terms energy: -134.331209 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 18.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -360.110709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.110709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.110564 (E_RNA) where: Base-Base interactions energy: -255.455 where: short stacking energy: -113.276 Base-Backbone interact. energy: 0.161 local terms energy: -130.702011 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 24.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -308.810076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.810076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.550480 (E_RNA) where: Base-Base interactions energy: -209.150 where: short stacking energy: -109.101 Base-Backbone interact. energy: -0.836 local terms energy: -116.564999 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 17.740 (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: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -254.709688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.709688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.245806 (E_RNA) where: Base-Base interactions energy: -184.142 where: short stacking energy: -69.151 Base-Backbone interact. energy: 1.252 local terms energy: -97.356674 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 25.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -251.686766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.686766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.017212 (E_RNA) where: Base-Base interactions energy: -174.690 where: short stacking energy: -78.727 Base-Backbone interact. energy: 3.419 local terms energy: -102.746020 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 22.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -491.625048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.625048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.384896 (E_RNA) where: Base-Base interactions energy: -344.498 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.231 local terms energy: -161.655675 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 14.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -444.273859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.273859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.742214 (E_RNA) where: Base-Base interactions energy: -311.891 where: short stacking energy: -132.554 Base-Backbone interact. energy: -0.544 local terms energy: -148.307353 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 16.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -401.817278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.817278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.427673 (E_RNA) where: Base-Base interactions energy: -280.993 where: short stacking energy: -128.835 Base-Backbone interact. energy: -0.166 local terms energy: -136.268473 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 15.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -400.942974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.942974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.637402 (E_RNA) where: Base-Base interactions energy: -291.203 where: short stacking energy: -120.142 Base-Backbone interact. energy: -0.327 local terms energy: -131.107707 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 21.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -353.881739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.881739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.079292 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -120.156 Base-Backbone interact. energy: 0.229 local terms energy: -123.306662 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 25.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -366.473914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.473914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.732875 (E_RNA) where: Base-Base interactions energy: -244.464 where: short stacking energy: -98.247 Base-Backbone interact. energy: 3.511 local terms energy: -141.780075 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 16.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -354.955869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.955869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.058275 (E_RNA) where: Base-Base interactions energy: -228.969 where: short stacking energy: -116.084 Base-Backbone interact. energy: -0.342 local terms energy: -140.747153 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 15.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -328.016709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.016709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.160404 (E_RNA) where: Base-Base interactions energy: -209.410 where: short stacking energy: -91.515 Base-Backbone interact. energy: -0.258 local terms energy: -134.492387 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 16.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -290.639753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.639753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.661186 (E_RNA) where: Base-Base interactions energy: -212.464 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.143 local terms energy: -97.053840 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 19.021 (S_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: 30 Temperature: 1.350000 Total energy: -221.806440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.806440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.795600 (E_RNA) where: Base-Base interactions energy: -159.562 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.485 local terms energy: -87.749400 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 25.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -485.244480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.244480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.064212 (E_RNA) where: Base-Base interactions energy: -334.485 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.001 local terms energy: -163.579034 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 12.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -418.045787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.045787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.371730 (E_RNA) where: Base-Base interactions energy: -294.008 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.051 local terms energy: -143.313103 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 19.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -438.943580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.943580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.574571 (E_RNA) where: Base-Base interactions energy: -323.543 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.880 local terms energy: -130.312159 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 15.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -397.976186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.976186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.549105 (E_RNA) where: Base-Base interactions energy: -277.205 where: short stacking energy: -113.835 Base-Backbone interact. energy: -0.090 local terms energy: -143.253598 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 22.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -397.856456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.856456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.797470 (E_RNA) where: Base-Base interactions energy: -276.972 where: short stacking energy: -121.923 Base-Backbone interact. energy: -0.072 local terms energy: -136.752903 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 15.941 (S_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: 31 Temperature: 1.150000 Total energy: -367.686317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.686317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.369460 (E_RNA) where: Base-Base interactions energy: -267.803 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.681 local terms energy: -123.885284 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 24.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -357.950140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.950140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.134939 (E_RNA) where: Base-Base interactions energy: -237.607 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.062 local terms energy: -135.466053 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 15.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -315.709497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.709497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.522509 (E_RNA) where: Base-Base interactions energy: -226.520 where: short stacking energy: -104.859 Base-Backbone interact. energy: -0.578 local terms energy: -107.424873 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 18.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -287.513554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.513554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.308132 (E_RNA) where: Base-Base interactions energy: -205.457 where: short stacking energy: -90.402 Base-Backbone interact. energy: 0.265 local terms energy: -105.116125 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 22.795 (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: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -201.635076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.635076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.381269 (E_RNA) where: Base-Base interactions energy: -127.220 where: short stacking energy: -59.828 Base-Backbone interact. energy: 1.093 local terms energy: -107.254079 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 31.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -497.978850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.978850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.641287 (E_RNA) where: Base-Base interactions energy: -342.168 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.017 local terms energy: -168.456636 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 12.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -402.513718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.513718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.097215 (E_RNA) where: Base-Base interactions energy: -282.585 where: short stacking energy: -107.424 Base-Backbone interact. energy: -0.134 local terms energy: -138.625178 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 18.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -427.150469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.150469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.860055 (E_RNA) where: Base-Base interactions energy: -292.102 where: short stacking energy: -130.049 Base-Backbone interact. energy: 0.233 local terms energy: -148.990678 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 13.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -392.456212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.456212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.901036 (E_RNA) where: Base-Base interactions energy: -276.308 where: short stacking energy: -126.709 Base-Backbone interact. energy: 0.235 local terms energy: -137.828343 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 21.445 (S_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: 32 Temperature: 1.100000 Total energy: -398.650402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.650402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.101743 (E_RNA) where: Base-Base interactions energy: -287.189 where: short stacking energy: -122.245 Base-Backbone interact. energy: -0.048 local terms energy: -130.864400 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 19.451 (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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -370.646460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.646460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.160442 (E_RNA) where: Base-Base interactions energy: -247.569 where: short stacking energy: -116.027 Base-Backbone interact. energy: -1.282 local terms energy: -141.309290 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 19.514 (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: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -369.946883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.946883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.932765 (E_RNA) where: Base-Base interactions energy: -260.216 where: short stacking energy: -109.897 Base-Backbone interact. energy: -1.498 local terms energy: -123.218108 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 14.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -341.955829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.955829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.536646 (E_RNA) where: Base-Base interactions energy: -237.092 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.867 local terms energy: -127.577244 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 23.581 (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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -310.644718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.644718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.102920 (E_RNA) where: Base-Base interactions energy: -224.153 where: short stacking energy: -82.730 Base-Backbone interact. energy: -0.036 local terms energy: -103.913612 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 17.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -217.478365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.478365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.180262 (E_RNA) where: Base-Base interactions energy: -135.061 where: short stacking energy: -62.736 Base-Backbone interact. energy: -0.588 local terms energy: -110.530777 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 28.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -485.390640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.643195 (E_RNA) where: Base-Base interactions energy: -337.858 where: short stacking energy: -153.523 Base-Backbone interact. energy: 2.544 local terms energy: -163.343815 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 13.253 (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: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -443.164105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.164105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.693007 (E_RNA) where: Base-Base interactions energy: -307.074 where: short stacking energy: -132.826 Base-Backbone interact. energy: 0.272 local terms energy: -153.890542 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 17.529 (S_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: 33 Temperature: 1.000000 Total energy: -424.490887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.490887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.634115 (E_RNA) where: Base-Base interactions energy: -302.646 where: short stacking energy: -118.590 Base-Backbone interact. energy: -0.594 local terms energy: -140.394279 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 19.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -421.101643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.101643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.241273 (E_RNA) where: Base-Base interactions energy: -288.384 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.005 local terms energy: -151.852868 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 19.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -371.436815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.436815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.154413 (E_RNA) where: Base-Base interactions energy: -266.163 where: short stacking energy: -116.714 Base-Backbone interact. energy: -0.148 local terms energy: -125.843731 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 20.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -366.360029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.360029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.425959 (E_RNA) where: Base-Base interactions energy: -246.470 where: short stacking energy: -116.228 Base-Backbone interact. energy: -1.226 local terms energy: -138.729899 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 20.066 (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: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -367.819821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.819821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.116701 (E_RNA) where: Base-Base interactions energy: -252.932 where: short stacking energy: -105.747 Base-Backbone interact. energy: 0.927 local terms energy: -135.111896 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 19.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -334.107704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.107704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.943905 (E_RNA) where: Base-Base interactions energy: -240.475 where: short stacking energy: -94.897 Base-Backbone interact. energy: -0.085 local terms energy: -111.384455 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 17.836 (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: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -318.231154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.231154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.668681 (E_RNA) where: Base-Base interactions energy: -218.853 where: short stacking energy: -103.879 Base-Backbone interact. energy: -0.371 local terms energy: -112.444349 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 13.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -229.144097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.144097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.411114 (E_RNA) where: Base-Base interactions energy: -149.895 where: short stacking energy: -67.856 Base-Backbone interact. energy: -0.586 local terms energy: -112.929541 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 34.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -476.777845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.777845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.596322 (E_RNA) where: Base-Base interactions energy: -324.803 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.075 local terms energy: -166.718799 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 14.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -434.903453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.903453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.403837 (E_RNA) where: Base-Base interactions energy: -312.692 where: short stacking energy: -130.481 Base-Backbone interact. energy: 1.182 local terms energy: -136.893880 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 13.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -430.272168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.272168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.135691 (E_RNA) where: Base-Base interactions energy: -302.839 where: short stacking energy: -126.061 Base-Backbone interact. energy: 0.059 local terms energy: -146.354915 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 18.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -404.311614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.311614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.415145 (E_RNA) where: Base-Base interactions energy: -290.544 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.510 local terms energy: -132.361850 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 19.104 (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: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -380.244284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.244284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.480300 (E_RNA) where: Base-Base interactions energy: -260.457 where: short stacking energy: -117.899 Base-Backbone interact. energy: -0.224 local terms energy: -138.799799 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 19.236 (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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -363.927221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.927221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.172356 (E_RNA) where: Base-Base interactions energy: -264.769 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.398 local terms energy: -121.005726 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 22.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -334.881248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.881248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.841122 (E_RNA) where: Base-Base interactions energy: -229.194 where: short stacking energy: -107.901 Base-Backbone interact. energy: 0.651 local terms energy: -132.298493 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 25.960 (S_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: 34 Temperature: 1.250000 Total energy: -359.563180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.563180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.287126 (E_RNA) where: Base-Base interactions energy: -256.658 where: short stacking energy: -115.725 Base-Backbone interact. energy: 1.218 local terms energy: -124.847254 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 20.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -293.574922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.574922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.978547 (E_RNA) where: Base-Base interactions energy: -204.695 where: short stacking energy: -103.881 Base-Backbone interact. energy: 0.543 local terms energy: -113.826664 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 24.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -224.861154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.861154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.636198 (E_RNA) where: Base-Base interactions energy: -164.043 where: short stacking energy: -84.372 Base-Backbone interact. energy: 0.672 local terms energy: -93.265412 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 31.775 (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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -487.187854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.187854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.331499 (E_RNA) where: Base-Base interactions energy: -330.123 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.024 local terms energy: -170.184907 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -429.271886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.271886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.872649 (E_RNA) where: Base-Base interactions energy: -292.820 where: short stacking energy: -127.130 Base-Backbone interact. energy: -0.070 local terms energy: -154.983214 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 18.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -420.243350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.243350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.373808 (E_RNA) where: Base-Base interactions energy: -296.474 where: short stacking energy: -122.882 Base-Backbone interact. energy: 0.185 local terms energy: -138.084275 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 14.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -401.352081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.352081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.181642 (E_RNA) where: Base-Base interactions energy: -275.828 where: short stacking energy: -119.349 Base-Backbone interact. energy: -1.117 local terms energy: -139.236760 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 14.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -398.446542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.446542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.788337 (E_RNA) where: Base-Base interactions energy: -272.218 where: short stacking energy: -120.470 Base-Backbone interact. energy: -2.409 local terms energy: -141.162075 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 17.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -364.302378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.302378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.070931 (E_RNA) where: Base-Base interactions energy: -271.892 where: short stacking energy: -119.983 Base-Backbone interact. energy: 1.506 local terms energy: -111.685700 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 17.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -330.603080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.603080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.613022 (E_RNA) where: Base-Base interactions energy: -223.336 where: short stacking energy: -101.482 Base-Backbone interact. energy: -0.860 local terms energy: -127.416680 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 21.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -350.194335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.194335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.036239 (E_RNA) where: Base-Base interactions energy: -247.191 where: short stacking energy: -116.342 Base-Backbone interact. energy: 3.334 local terms energy: -132.179151 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 25.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -320.090335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.090335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.842004 (E_RNA) where: Base-Base interactions energy: -215.573 where: short stacking energy: -100.289 Base-Backbone interact. energy: -0.373 local terms energy: -116.896589 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 12.752 (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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -219.757057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.757057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.492547 (E_RNA) where: Base-Base interactions energy: -138.716 where: short stacking energy: -74.247 Base-Backbone interact. energy: 0.053 local terms energy: -109.830157 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 28.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -485.976165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.976165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.121469 (E_RNA) where: Base-Base interactions energy: -342.887 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.003 local terms energy: -156.231427 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 13.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -437.968392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.968392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.890676 (E_RNA) where: Base-Base interactions energy: -302.877 where: short stacking energy: -134.253 Base-Backbone interact. energy: 0.120 local terms energy: -153.133818 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 17.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -441.409587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.409587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.567117 (E_RNA) where: Base-Base interactions energy: -304.647 where: short stacking energy: -132.557 Base-Backbone interact. energy: -0.064 local terms energy: -152.856451 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 16.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -394.959862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.959862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.326829 (E_RNA) where: Base-Base interactions energy: -270.876 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.793 local terms energy: -137.657752 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 14.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -403.845052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.845052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.017314 (E_RNA) where: Base-Base interactions energy: -295.403 where: short stacking energy: -129.218 Base-Backbone interact. energy: 1.004 local terms energy: -125.618445 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 16.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -374.013420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.013420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.045261 (E_RNA) where: Base-Base interactions energy: -255.741 where: short stacking energy: -102.546 Base-Backbone interact. energy: -0.282 local terms energy: -136.022662 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 18.032 (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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -341.406638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.406638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.780023 (E_RNA) where: Base-Base interactions energy: -228.112 where: short stacking energy: -105.730 Base-Backbone interact. energy: -0.555 local terms energy: -131.113000 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 18.373 (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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -302.824445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.824445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.720036 (E_RNA) where: Base-Base interactions energy: -205.983 where: short stacking energy: -97.807 Base-Backbone interact. energy: 4.828 local terms energy: -121.565146 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 19.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -311.872862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.872862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.620468 (E_RNA) where: Base-Base interactions energy: -235.010 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.834 local terms energy: -95.776253 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 19.748 (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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -225.467975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.467975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.687979 (E_RNA) where: Base-Base interactions energy: -169.554 where: short stacking energy: -66.955 Base-Backbone interact. energy: -0.218 local terms energy: -79.916329 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 24.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -483.222638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.222638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.844612 (E_RNA) where: Base-Base interactions energy: -323.415 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.023 local terms energy: -174.407152 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 14.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -413.867296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.867296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.329972 (E_RNA) where: Base-Base interactions energy: -283.065 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.113 local terms energy: -144.152054 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 13.463 (S_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: 37 Temperature: 1.000000 Total energy: -429.606039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.606039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.251016 (E_RNA) where: Base-Base interactions energy: -306.424 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.876 local terms energy: -144.950544 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 22.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -407.231312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.231312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.723246 (E_RNA) where: Base-Base interactions energy: -281.171 where: short stacking energy: -125.408 Base-Backbone interact. energy: 2.020 local terms energy: -143.571639 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -390.106350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.106350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.679939 (E_RNA) where: Base-Base interactions energy: -262.423 where: short stacking energy: -121.559 Base-Backbone interact. energy: -1.108 local terms energy: -142.148992 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 15.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -362.886931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.886931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.999758 (E_RNA) where: Base-Base interactions energy: -258.505 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.394 local terms energy: -125.100675 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 21.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -355.882113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.882113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.447585 (E_RNA) where: Base-Base interactions energy: -263.555 where: short stacking energy: -114.407 Base-Backbone interact. energy: 1.858 local terms energy: -111.750356 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 17.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -316.873061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.873061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.988370 (E_RNA) where: Base-Base interactions energy: -205.971 where: short stacking energy: -101.362 Base-Backbone interact. energy: -2.012 local terms energy: -126.004868 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 17.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -299.129359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.129359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.131552 (E_RNA) where: Base-Base interactions energy: -219.216 where: short stacking energy: -98.930 Base-Backbone interact. energy: -2.081 local terms energy: -106.834866 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 29.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -215.768085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.768085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.520797 (E_RNA) where: Base-Base interactions energy: -136.785 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.613 local terms energy: -108.123252 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 29.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -482.581559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.581559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.042415 (E_RNA) where: Base-Base interactions energy: -339.261 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.107 local terms energy: -158.674482 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 15.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -430.282650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.282650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.529902 (E_RNA) where: Base-Base interactions energy: -309.008 where: short stacking energy: -123.779 Base-Backbone interact. energy: 1.274 local terms energy: -142.796722 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 20.247 (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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -420.467475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.467475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.238335 (E_RNA) where: Base-Base interactions energy: -308.722 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.225 local terms energy: -137.290705 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 25.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -425.364312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.364312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.082330 (E_RNA) where: Base-Base interactions energy: -311.677 where: short stacking energy: -120.678 Base-Backbone interact. energy: -1.296 local terms energy: -134.025209 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 19.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -361.800643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.800643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.771410 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -105.737 Base-Backbone interact. energy: -0.273 local terms energy: -131.360789 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 18.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -379.697467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.697467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.059554 (E_RNA) where: Base-Base interactions energy: -263.459 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.589 local terms energy: -135.011347 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 19.362 (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: 38 Temperature: 1.200000 Total energy: -376.986915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.986915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.790845 (E_RNA) where: Base-Base interactions energy: -254.731 where: short stacking energy: -111.497 Base-Backbone interact. energy: -0.321 local terms energy: -137.738407 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 15.804 (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: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -308.571725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.571725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.442326 (E_RNA) where: Base-Base interactions energy: -202.680 where: short stacking energy: -86.572 Base-Backbone interact. energy: 2.097 local terms energy: -128.858992 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 20.871 (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: 38 Temperature: 1.300000 Total energy: -270.306831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.306831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.977485 (E_RNA) where: Base-Base interactions energy: -179.910 where: short stacking energy: -86.037 Base-Backbone interact. energy: 3.445 local terms energy: -118.512434 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 24.671 (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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -230.487716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.487716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.987559 (E_RNA) where: Base-Base interactions energy: -160.084 where: short stacking energy: -78.519 Base-Backbone interact. energy: -1.505 local terms energy: -97.398878 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 28.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -478.212200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.212200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.711503 (E_RNA) where: Base-Base interactions energy: -331.733 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.004 local terms energy: -159.974576 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 13.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -434.694927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.804613 (E_RNA) where: Base-Base interactions energy: -303.604 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.212 local terms energy: -149.989146 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 19.110 (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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -426.531072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.531072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.677490 (E_RNA) where: Base-Base interactions energy: -296.565 where: short stacking energy: -127.660 Base-Backbone interact. energy: -0.394 local terms energy: -152.718942 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 23.146 (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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -405.166155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.166155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.831728 (E_RNA) where: Base-Base interactions energy: -290.193 where: short stacking energy: -124.524 Base-Backbone interact. energy: 1.885 local terms energy: -137.365240 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 19.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -371.476165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.476165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.964983 (E_RNA) where: Base-Base interactions energy: -250.294 where: short stacking energy: -112.182 Base-Backbone interact. energy: -0.009 local terms energy: -144.662612 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 23.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -358.695924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.695924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.133303 (E_RNA) where: Base-Base interactions energy: -250.570 where: short stacking energy: -109.670 Base-Backbone interact. energy: -1.494 local terms energy: -124.069158 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 17.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -343.042932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.042932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.121274 (E_RNA) where: Base-Base interactions energy: -228.497 where: short stacking energy: -104.912 Base-Backbone interact. energy: 0.141 local terms energy: -131.765421 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -308.843402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.843402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568092 (E_RNA) where: Base-Base interactions energy: -208.418 where: short stacking energy: -91.644 Base-Backbone interact. energy: -1.814 local terms energy: -116.335799 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 17.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -303.956945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.956945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.434646 (E_RNA) where: Base-Base interactions energy: -224.943 where: short stacking energy: -84.483 Base-Backbone interact. energy: -0.336 local terms energy: -105.155607 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 26.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -236.846964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.846964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.129153 (E_RNA) where: Base-Base interactions energy: -153.131 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.159 local terms energy: -108.838609 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 25.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -497.742486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.742486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191112 (E_RNA) where: Base-Base interactions energy: -342.747 where: short stacking energy: -159.463 Base-Backbone interact. energy: 1.718 local terms energy: -170.162532 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -46.737 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -441.427377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.427377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.564601 (E_RNA) where: Base-Base interactions energy: -313.201 where: short stacking energy: -133.533 Base-Backbone interact. energy: 2.293 local terms energy: -147.659974 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 17.137 (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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -418.570430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.570430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.623527 (E_RNA) where: Base-Base interactions energy: -306.051 where: short stacking energy: -127.526 Base-Backbone interact. energy: -0.056 local terms energy: -133.517177 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 21.053 (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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -416.168500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.168500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.408109 (E_RNA) where: Base-Base interactions energy: -292.133 where: short stacking energy: -113.957 Base-Backbone interact. energy: -1.020 local terms energy: -146.254498 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 23.240 (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: 40 Temperature: 1.100000 Total energy: -371.968144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.968144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.244900 (E_RNA) where: Base-Base interactions energy: -270.418 where: short stacking energy: -116.856 Base-Backbone interact. energy: -0.247 local terms energy: -118.579398 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 17.277 (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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -348.492293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.492293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.953214 (E_RNA) where: Base-Base interactions energy: -238.719 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.865 local terms energy: -130.368555 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 21.461 (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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -346.476291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.476291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.764582 (E_RNA) where: Base-Base interactions energy: -243.984 where: short stacking energy: -110.197 Base-Backbone interact. energy: -0.877 local terms energy: -119.903090 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 18.288 (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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -305.231185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.231185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.255803 (E_RNA) where: Base-Base interactions energy: -219.883 where: short stacking energy: -110.002 Base-Backbone interact. energy: -0.046 local terms energy: -110.585809 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 21.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -341.457521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.457521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.615526 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -112.551 Base-Backbone interact. energy: -0.081 local terms energy: -112.210441 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 18.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -242.330844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.330844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.395616 (E_RNA) where: Base-Base interactions energy: -193.883 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.157 local terms energy: -82.355716 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 34.065 (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: 41 Temperature: 0.900000 Total energy: -487.702948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.702948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.391286 (E_RNA) where: Base-Base interactions energy: -334.722 where: short stacking energy: -156.877 Base-Backbone interact. energy: 0.756 local terms energy: -166.425321 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 12.688 (S_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: 41 Temperature: 0.950000 Total energy: -435.165003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.165003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.180081 (E_RNA) where: Base-Base interactions energy: -309.630 where: short stacking energy: -118.893 Base-Backbone interact. energy: -0.730 local terms energy: -143.820844 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 19.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -451.836628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.836628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.709893 (E_RNA) where: Base-Base interactions energy: -309.381 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.053 local terms energy: -160.276096 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 17.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -408.815319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.815319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.579554 (E_RNA) where: Base-Base interactions energy: -287.940 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.068 local terms energy: -141.571022 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 20.764 (S_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: 41 Temperature: 1.100000 Total energy: -346.665923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.665923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.101128 (E_RNA) where: Base-Base interactions energy: -246.297 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.575 local terms energy: -122.229246 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 22.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -355.942492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.942492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.280442 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -116.254 Base-Backbone interact. energy: 0.064 local terms energy: -142.802546 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 23.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -334.158744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.158744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.120904 (E_RNA) where: Base-Base interactions energy: -235.427 where: short stacking energy: -99.794 Base-Backbone interact. energy: 1.332 local terms energy: -117.025517 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 16.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -287.263389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.263389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.890423 (E_RNA) where: Base-Base interactions energy: -188.351 where: short stacking energy: -93.158 Base-Backbone interact. energy: -0.299 local terms energy: -121.799545 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 21.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -327.623246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.623246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.413671 (E_RNA) where: Base-Base interactions energy: -230.253 where: short stacking energy: -93.923 Base-Backbone interact. energy: -0.457 local terms energy: -112.703789 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -216.685892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.685892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.510257 (E_RNA) where: Base-Base interactions energy: -139.303 where: short stacking energy: -55.586 Base-Backbone interact. energy: -1.663 local terms energy: -107.543869 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 31.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -479.767784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.767784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285520 (E_RNA) where: Base-Base interactions energy: -332.986 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.143 local terms energy: -158.156734 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 11.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -435.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.230770 (E_RNA) where: Base-Base interactions energy: -311.333 where: short stacking energy: -119.088 Base-Backbone interact. energy: -0.912 local terms energy: -142.985314 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 20.112 (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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -437.452151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.452151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.035057 (E_RNA) where: Base-Base interactions energy: -309.695 where: short stacking energy: -131.216 Base-Backbone interact. energy: 1.490 local terms energy: -148.829544 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 19.583 (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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -399.102396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.102396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.135005 (E_RNA) where: Base-Base interactions energy: -285.044 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.854 local terms energy: -128.236218 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 15.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -348.364418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.364418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.185349 (E_RNA) where: Base-Base interactions energy: -249.538 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.360 local terms energy: -122.287159 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 23.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -381.684428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.684428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.470098 (E_RNA) where: Base-Base interactions energy: -254.606 where: short stacking energy: -113.848 Base-Backbone interact. energy: -0.841 local terms energy: -143.022905 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 16.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -344.489455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.489455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.673537 (E_RNA) where: Base-Base interactions energy: -246.877 where: short stacking energy: -104.737 Base-Backbone interact. energy: 0.066 local terms energy: -115.862828 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 18.184 (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: 42 Temperature: 1.250000 Total energy: -294.637760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.637760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.663353 (E_RNA) where: Base-Base interactions energy: -195.258 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.929 local terms energy: -119.476011 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 21.026 (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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -306.259609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.259609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.083742 (E_RNA) where: Base-Base interactions energy: -208.344 where: short stacking energy: -91.156 Base-Backbone interact. energy: -0.667 local terms energy: -115.072889 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 17.824 (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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -243.302713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.302713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.803310 (E_RNA) where: Base-Base interactions energy: -175.281 where: short stacking energy: -78.769 Base-Backbone interact. energy: -0.255 local terms energy: -90.267738 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 22.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -482.622190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.622190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.212539 (E_RNA) where: Base-Base interactions energy: -337.766 where: short stacking energy: -155.761 Base-Backbone interact. energy: 0.067 local terms energy: -158.512892 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 13.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -443.572561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.572561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.300382 (E_RNA) where: Base-Base interactions energy: -307.835 where: short stacking energy: -135.988 Base-Backbone interact. energy: 0.064 local terms energy: -154.655167 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 18.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -422.445707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.445707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.379945 (E_RNA) where: Base-Base interactions energy: -305.526 where: short stacking energy: -115.030 Base-Backbone interact. energy: -1.298 local terms energy: -132.555262 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 16.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -388.685676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.685676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.472890 (E_RNA) where: Base-Base interactions energy: -269.562 where: short stacking energy: -113.005 Base-Backbone interact. energy: -0.142 local terms energy: -136.768628 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 17.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -375.592967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.592967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.177149 (E_RNA) where: Base-Base interactions energy: -259.883 where: short stacking energy: -112.104 Base-Backbone interact. energy: 1.555 local terms energy: -132.850055 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 15.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -344.274530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.274530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.794841 (E_RNA) where: Base-Base interactions energy: -230.792 where: short stacking energy: -108.031 Base-Backbone interact. energy: 0.546 local terms energy: -133.548115 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 19.520 (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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -334.570352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.570352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.024667 (E_RNA) where: Base-Base interactions energy: -226.123 where: short stacking energy: -98.158 Base-Backbone interact. energy: -0.433 local terms energy: -128.468754 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 20.454 (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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -314.469170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.469170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.734812 (E_RNA) where: Base-Base interactions energy: -225.446 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.841 local terms energy: -107.447438 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 19.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -298.989418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.989418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.051218 (E_RNA) where: Base-Base interactions energy: -212.708 where: short stacking energy: -102.316 Base-Backbone interact. energy: 3.086 local terms energy: -113.428732 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 24.062 (S_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: 43 Temperature: 1.350000 Total energy: -223.321209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.321209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.515711 (E_RNA) where: Base-Base interactions energy: -169.256 where: short stacking energy: -65.375 Base-Backbone interact. energy: 1.195 local terms energy: -87.455301 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 32.195 (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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -447.439967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.439967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.651372 (E_RNA) where: Base-Base interactions energy: -314.458 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.172 local terms energy: -151.402311 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 18.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -480.539789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.539789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.358288 (E_RNA) where: Base-Base interactions energy: -327.038 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.059 local terms energy: -168.261042 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 14.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -420.677478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.677478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.215375 (E_RNA) where: Base-Base interactions energy: -293.223 where: short stacking energy: -129.951 Base-Backbone interact. energy: -1.126 local terms energy: -143.866543 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 17.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -418.504033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.504033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.002069 (E_RNA) where: Base-Base interactions energy: -305.773 where: short stacking energy: -122.861 Base-Backbone interact. energy: 0.580 local terms energy: -132.808828 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 19.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -398.469319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.469319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.669848 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -124.228 Base-Backbone interact. energy: -0.276 local terms energy: -139.246790 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 18.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -345.601239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.601239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.758561 (E_RNA) where: Base-Base interactions energy: -238.102 where: short stacking energy: -99.277 Base-Backbone interact. energy: -0.661 local terms energy: -122.995603 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 16.157 (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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -325.208674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.208674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.690231 (E_RNA) where: Base-Base interactions energy: -229.209 where: short stacking energy: -108.847 Base-Backbone interact. energy: 2.628 local terms energy: -116.109782 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 17.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -332.284076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.284076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.800221 (E_RNA) where: Base-Base interactions energy: -227.558 where: short stacking energy: -104.123 Base-Backbone interact. energy: 0.381 local terms energy: -133.642806 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 26.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -280.725204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.725204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.311673 (E_RNA) where: Base-Base interactions energy: -181.606 where: short stacking energy: -83.070 Base-Backbone interact. energy: -1.339 local terms energy: -123.374849 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 25.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -197.682238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.682238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.540331 (E_RNA) where: Base-Base interactions energy: -136.785 where: short stacking energy: -58.766 Base-Backbone interact. energy: -0.391 local terms energy: -88.364305 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 27.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -450.452964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.452964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.895080 (E_RNA) where: Base-Base interactions energy: -322.836 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.424 local terms energy: -145.634520 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 18.442 (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: 45 Temperature: 0.950000 Total energy: -465.335342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.335342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.576816 (E_RNA) where: Base-Base interactions energy: -322.171 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.031 local terms energy: -155.374417 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 12.241 (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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -404.580441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.580441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.263718 (E_RNA) where: Base-Base interactions energy: -277.346 where: short stacking energy: -120.215 Base-Backbone interact. energy: -1.292 local terms energy: -140.625428 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 14.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -400.337073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.337073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.522645 (E_RNA) where: Base-Base interactions energy: -284.726 where: short stacking energy: -117.029 Base-Backbone interact. energy: -0.317 local terms energy: -132.480070 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 17.186 (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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -410.884131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.884131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.183795 (E_RNA) where: Base-Base interactions energy: -295.090 where: short stacking energy: -121.437 Base-Backbone interact. energy: -0.387 local terms energy: -135.706966 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 20.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -391.878507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.878507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.602892 (E_RNA) where: Base-Base interactions energy: -277.460 where: short stacking energy: -119.447 Base-Backbone interact. energy: -1.660 local terms energy: -132.483020 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 19.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -344.406140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.406140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.715571 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -105.308 Base-Backbone interact. energy: -0.259 local terms energy: -139.845467 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 23.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -337.737344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.737344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.682274 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -108.576 Base-Backbone interact. energy: -0.156 local terms energy: -109.294634 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 16.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -302.311292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.311292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.067895 (E_RNA) where: Base-Base interactions energy: -210.120 where: short stacking energy: -85.268 Base-Backbone interact. energy: -0.873 local terms energy: -107.074065 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 15.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -262.998218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.998218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.551624 (E_RNA) where: Base-Base interactions energy: -201.295 where: short stacking energy: -86.546 Base-Backbone interact. energy: 0.375 local terms energy: -85.633158 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 23.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -493.134070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.134070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.864424 (E_RNA) where: Base-Base interactions energy: -338.892 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.521 local terms energy: -167.451501 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 13.730 (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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -446.426480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.426480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.929254 (E_RNA) where: Base-Base interactions energy: -321.432 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.106 local terms energy: -145.842265 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 20.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -405.066550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.066550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.478289 (E_RNA) where: Base-Base interactions energy: -274.459 where: short stacking energy: -113.637 Base-Backbone interact. energy: -0.353 local terms energy: -143.666361 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 13.412 (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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -399.016980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.016980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.645419 (E_RNA) where: Base-Base interactions energy: -288.302 where: short stacking energy: -123.194 Base-Backbone interact. energy: 5.347 local terms energy: -132.690594 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 16.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -409.310021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.310021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.914503 (E_RNA) where: Base-Base interactions energy: -298.952 where: short stacking energy: -113.354 Base-Backbone interact. energy: -1.061 local terms energy: -127.901807 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 18.604 (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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -364.785514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.785514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.557197 (E_RNA) where: Base-Base interactions energy: -266.113 where: short stacking energy: -113.791 Base-Backbone interact. energy: 0.359 local terms energy: -120.803450 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 21.772 (S_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: -365.389656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.389656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.674160 (E_RNA) where: Base-Base interactions energy: -250.758 where: short stacking energy: -107.413 Base-Backbone interact. energy: -0.702 local terms energy: -132.214111 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 18.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -313.008413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.008413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.097419 (E_RNA) where: Base-Base interactions energy: -209.624 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.973 local terms energy: -127.500555 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 25.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -280.443279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.443279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.367790 (E_RNA) where: Base-Base interactions energy: -199.692 where: short stacking energy: -87.765 Base-Backbone interact. energy: -0.193 local terms energy: -106.482796 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 25.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -251.755843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.755843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.596590 (E_RNA) where: Base-Base interactions energy: -178.390 where: short stacking energy: -78.811 Base-Backbone interact. energy: 0.736 local terms energy: -105.942768 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 31.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -494.142559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.142559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.870884 (E_RNA) where: Base-Base interactions energy: -338.783 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.793 local terms energy: -166.294768 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 11.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -444.072275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.072275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.543564 (E_RNA) where: Base-Base interactions energy: -308.523 where: short stacking energy: -139.365 Base-Backbone interact. energy: 0.810 local terms energy: -154.830325 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 18.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -407.286014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.286014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.810901 (E_RNA) where: Base-Base interactions energy: -285.872 where: short stacking energy: -123.704 Base-Backbone interact. energy: -0.404 local terms energy: -137.534460 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 16.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -415.192196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.192196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.328653 (E_RNA) where: Base-Base interactions energy: -295.584 where: short stacking energy: -124.189 Base-Backbone interact. energy: -0.098 local terms energy: -140.646828 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 21.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -390.488477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.488477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.830791 (E_RNA) where: Base-Base interactions energy: -280.287 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.702 local terms energy: -128.842143 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 19.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -389.038299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.038299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.347393 (E_RNA) where: Base-Base interactions energy: -275.632 where: short stacking energy: -99.767 Base-Backbone interact. energy: 3.482 local terms energy: -134.197069 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 17.309 (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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -335.408486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.408486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.235463 (E_RNA) where: Base-Base interactions energy: -233.805 where: short stacking energy: -93.649 Base-Backbone interact. energy: -0.371 local terms energy: -119.058925 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 17.827 (S_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: -315.237066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.237066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.013064 (E_RNA) where: Base-Base interactions energy: -215.750 where: short stacking energy: -86.652 Base-Backbone interact. energy: -0.243 local terms energy: -128.020036 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 28.776 (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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -282.292002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.292002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.794204 (E_RNA) where: Base-Base interactions energy: -189.786 where: short stacking energy: -68.127 Base-Backbone interact. energy: -0.959 local terms energy: -108.048652 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 16.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -236.633627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.633627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.417949 (E_RNA) where: Base-Base interactions energy: -173.132 where: short stacking energy: -84.605 Base-Backbone interact. energy: -0.803 local terms energy: -99.482682 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 36.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -482.749365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.749365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.621755 (E_RNA) where: Base-Base interactions energy: -333.915 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.004 local terms energy: -161.702676 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 12.872 (S_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: 48 Temperature: 0.950000 Total energy: -436.275732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.275732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.106894 (E_RNA) where: Base-Base interactions energy: -299.517 where: short stacking energy: -126.259 Base-Backbone interact. energy: 0.622 local terms energy: -156.211423 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 18.831 (S_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: 48 Temperature: 1.000000 Total energy: -430.274101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.274101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.118894 (E_RNA) where: Base-Base interactions energy: -300.503 where: short stacking energy: -135.898 Base-Backbone interact. energy: -0.799 local terms energy: -144.816441 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 15.845 (S_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: 48 Temperature: 1.050000 Total energy: -411.163003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.163003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.165204 (E_RNA) where: Base-Base interactions energy: -291.876 where: short stacking energy: -112.874 Base-Backbone interact. energy: 2.280 local terms energy: -141.569104 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 20.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -385.335719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.335719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.426343 (E_RNA) where: Base-Base interactions energy: -271.035 where: short stacking energy: -105.978 Base-Backbone interact. energy: 3.481 local terms energy: -132.871888 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 15.091 (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: 48 Temperature: 1.150000 Total energy: -387.001135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.001135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.055178 (E_RNA) where: Base-Base interactions energy: -270.091 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.401 local terms energy: -134.563620 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 18.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -355.675625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.675625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.050791 (E_RNA) where: Base-Base interactions energy: -248.658 where: short stacking energy: -115.171 Base-Backbone interact. energy: -0.870 local terms energy: -121.523122 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 15.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -295.968812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.968812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.968899 (E_RNA) where: Base-Base interactions energy: -200.714 where: short stacking energy: -95.693 Base-Backbone interact. energy: 1.422 local terms energy: -113.676592 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 17.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -335.099562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.099562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.118603 (E_RNA) where: Base-Base interactions energy: -236.579 where: short stacking energy: -101.741 Base-Backbone interact. energy: -0.350 local terms energy: -117.189151 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 19.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -241.658443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.658443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.704591 (E_RNA) where: Base-Base interactions energy: -164.146 where: short stacking energy: -64.383 Base-Backbone interact. energy: -1.325 local terms energy: -103.232969 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 27.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -493.137124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.137124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.663358 (E_RNA) where: Base-Base interactions energy: -332.984 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.006 local terms energy: -173.638959 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 12.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -439.528772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.528772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.241193 (E_RNA) where: Base-Base interactions energy: -306.234 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.390 local terms energy: -147.617144 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 14.712 (S_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: 49 Temperature: 1.000000 Total energy: -426.683194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.683194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.300754 (E_RNA) where: Base-Base interactions energy: -300.531 where: short stacking energy: -130.693 Base-Backbone interact. energy: 0.435 local terms energy: -147.204964 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 20.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -408.048463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.048463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.076533 (E_RNA) where: Base-Base interactions energy: -290.147 where: short stacking energy: -120.406 Base-Backbone interact. energy: -0.047 local terms energy: -139.882525 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 22.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -386.558062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.558062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.732457 (E_RNA) where: Base-Base interactions energy: -274.616 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.566 local terms energy: -131.549971 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 20.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -377.886361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.886361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.563675 (E_RNA) where: Base-Base interactions energy: -271.347 where: short stacking energy: -101.066 Base-Backbone interact. energy: 0.198 local terms energy: -123.414639 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 16.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -370.306052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.306052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.800004 (E_RNA) where: Base-Base interactions energy: -255.934 where: short stacking energy: -109.984 Base-Backbone interact. energy: 0.044 local terms energy: -132.909617 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 18.494 (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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -350.992270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.992270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.290894 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -109.257 Base-Backbone interact. energy: -3.159 local terms energy: -137.289231 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 21.299 (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: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -262.018193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.018193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.131820 (E_RNA) where: Base-Base interactions energy: -167.431 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.353 local terms energy: -115.347646 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 21.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -240.359619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.359619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.501090 (E_RNA) where: Base-Base interactions energy: -147.717 where: short stacking energy: -74.893 Base-Backbone interact. energy: 0.228 local terms energy: -117.011406 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 24.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -483.074939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.074939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695916 (E_RNA) where: Base-Base interactions energy: -339.217 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.048 local terms energy: -156.430144 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 12.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -432.669699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.669699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.074841 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.887 local terms energy: -142.508369 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 16.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -427.544929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.544929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.040481 (E_RNA) where: Base-Base interactions energy: -303.027 where: short stacking energy: -128.620 Base-Backbone interact. energy: -1.079 local terms energy: -143.934067 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 20.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -415.409592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.409592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.825288 (E_RNA) where: Base-Base interactions energy: -290.940 where: short stacking energy: -115.073 Base-Backbone interact. energy: -0.674 local terms energy: -139.211144 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 15.416 (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: 50 Temperature: 1.100000 Total energy: -392.141014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.141014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.581541 (E_RNA) where: Base-Base interactions energy: -281.994 where: short stacking energy: -114.883 Base-Backbone interact. energy: 0.477 local terms energy: -128.064525 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 17.441 (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: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -367.733893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.733893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.069642 (E_RNA) where: Base-Base interactions energy: -261.728 where: short stacking energy: -110.268 Base-Backbone interact. energy: 3.430 local terms energy: -126.771374 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 17.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -369.379315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.379315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.333540 (E_RNA) where: Base-Base interactions energy: -263.882 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.193 local terms energy: -119.259014 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 13.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -301.934910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.934910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.118439 (E_RNA) where: Base-Base interactions energy: -210.063 where: short stacking energy: -94.568 Base-Backbone interact. energy: 0.928 local terms energy: -109.983037 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 17.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -235.758066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.758066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.213478 (E_RNA) where: Base-Base interactions energy: -142.736 where: short stacking energy: -59.341 Base-Backbone interact. energy: 0.927 local terms energy: -115.405137 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 21.455 (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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -270.170291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.170291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.374247 (E_RNA) where: Base-Base interactions energy: -184.879 where: short stacking energy: -93.501 Base-Backbone interact. energy: -1.958 local terms energy: -106.537484 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 23.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -488.464585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.464585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875097 (E_RNA) where: Base-Base interactions energy: -337.160 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.067 local terms energy: -164.647974 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -422.060024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.060024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.234812 (E_RNA) where: Base-Base interactions energy: -297.767 where: short stacking energy: -132.960 Base-Backbone interact. energy: -1.028 local terms energy: -140.440041 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 17.175 (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: 51 Temperature: 1.000000 Total energy: -434.237320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.237320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.778612 (E_RNA) where: Base-Base interactions energy: -302.476 where: short stacking energy: -136.813 Base-Backbone interact. energy: -1.277 local terms energy: -149.025520 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 18.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -411.336234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.336234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.853095 (E_RNA) where: Base-Base interactions energy: -297.326 where: short stacking energy: -129.916 Base-Backbone interact. energy: -1.473 local terms energy: -131.054311 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 18.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -399.332751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.332751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.504676 (E_RNA) where: Base-Base interactions energy: -291.633 where: short stacking energy: -125.498 Base-Backbone interact. energy: 0.442 local terms energy: -130.312963 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 22.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -366.341485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.341485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.711365 (E_RNA) where: Base-Base interactions energy: -252.548 where: short stacking energy: -106.394 Base-Backbone interact. energy: 0.133 local terms energy: -129.296633 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 15.370 (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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -347.016635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.016635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.194740 (E_RNA) where: Base-Base interactions energy: -232.846 where: short stacking energy: -106.365 Base-Backbone interact. energy: -0.999 local terms energy: -126.350087 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 13.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -293.357838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.357838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.409778 (E_RNA) where: Base-Base interactions energy: -202.565 where: short stacking energy: -94.447 Base-Backbone interact. energy: 2.421 local terms energy: -110.265688 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 17.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -266.839749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.839749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.497765 (E_RNA) where: Base-Base interactions energy: -172.071 where: short stacking energy: -87.451 Base-Backbone interact. energy: 0.662 local terms energy: -116.088650 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 20.658 (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: 51 Temperature: 1.350000 Total energy: -273.974652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.974652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.329167 (E_RNA) where: Base-Base interactions energy: -204.857 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.196 local terms energy: -94.276138 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 25.355 (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: 52 Temperature: 0.900000 Total energy: -489.687290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.687290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.080913 (E_RNA) where: Base-Base interactions energy: -333.313 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.013 local terms energy: -167.754995 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 11.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -422.475777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.475777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.444252 (E_RNA) where: Base-Base interactions energy: -305.319 where: short stacking energy: -128.706 Base-Backbone interact. energy: 0.246 local terms energy: -135.371419 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 17.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -433.223198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.223198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.977507 (E_RNA) where: Base-Base interactions energy: -304.796 where: short stacking energy: -130.504 Base-Backbone interact. energy: -0.670 local terms energy: -143.511267 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 15.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -409.992333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.992333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.676362 (E_RNA) where: Base-Base interactions energy: -287.805 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.450 local terms energy: -140.421768 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 18.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -391.834302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.834302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.509374 (E_RNA) where: Base-Base interactions energy: -288.111 where: short stacking energy: -117.868 Base-Backbone interact. energy: 0.728 local terms energy: -125.127006 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 20.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -380.540858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.540858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.168582 (E_RNA) where: Base-Base interactions energy: -252.175 where: short stacking energy: -104.826 Base-Backbone interact. energy: -0.637 local terms energy: -148.356420 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 20.628 (S_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: 52 Temperature: 1.200000 Total energy: -340.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.113389 (E_RNA) where: Base-Base interactions energy: -226.195 where: short stacking energy: -100.999 Base-Backbone interact. energy: -0.100 local terms energy: -128.818409 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 14.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -301.783384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.783384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.866687 (E_RNA) where: Base-Base interactions energy: -215.302 where: short stacking energy: -98.101 Base-Backbone interact. energy: 1.759 local terms energy: -115.323855 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 27.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -281.136466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.136466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.653807 (E_RNA) where: Base-Base interactions energy: -198.947 where: short stacking energy: -76.377 Base-Backbone interact. energy: -0.017 local terms energy: -106.690347 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 24.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -272.861538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.861538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.307818 (E_RNA) where: Base-Base interactions energy: -203.483 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.203 local terms energy: -97.621896 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 28.446 (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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -490.437036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.437036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.394823 (E_RNA) where: Base-Base interactions energy: -331.507 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.002 local terms energy: -173.885667 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 14.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -443.597212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.597212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.730229 (E_RNA) where: Base-Base interactions energy: -317.237 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.241 local terms energy: -145.251975 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 19.133 (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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -421.356964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.356964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.299541 (E_RNA) where: Base-Base interactions energy: -299.279 where: short stacking energy: -112.721 Base-Backbone interact. energy: -0.111 local terms energy: -143.909608 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 21.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -385.770779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.770779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.158523 (E_RNA) where: Base-Base interactions energy: -264.529 where: short stacking energy: -117.845 Base-Backbone interact. energy: -0.754 local terms energy: -133.874846 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 13.388 (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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -415.505733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.505733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.138238 (E_RNA) where: Base-Base interactions energy: -303.076 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.387 local terms energy: -130.675228 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 18.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -360.373482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.373482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.483393 (E_RNA) where: Base-Base interactions energy: -257.801 where: short stacking energy: -116.110 Base-Backbone interact. energy: -1.256 local terms energy: -120.426082 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 19.110 (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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -340.782179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.782179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.750455 (E_RNA) where: Base-Base interactions energy: -240.620 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.437 local terms energy: -118.692920 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 18.968 (S_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: 53 Temperature: 1.250000 Total energy: -314.638508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.638508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.269850 (E_RNA) where: Base-Base interactions energy: -203.098 where: short stacking energy: -84.508 Base-Backbone interact. energy: -0.081 local terms energy: -133.090233 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 21.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -301.028634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.028634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.030852 (E_RNA) where: Base-Base interactions energy: -199.692 where: short stacking energy: -93.551 Base-Backbone interact. energy: -1.328 local terms energy: -118.010917 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 18.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -298.026683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.026683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.190605 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -99.019 Base-Backbone interact. energy: -0.256 local terms energy: -108.334627 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 25.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -482.452257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.452257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.380082 (E_RNA) where: Base-Base interactions energy: -335.775 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.283 local terms energy: -161.322262 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 14.928 (S_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: 54 Temperature: 0.950000 Total energy: -453.413999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.413999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.725430 (E_RNA) where: Base-Base interactions energy: -316.972 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.078 local terms energy: -153.675943 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 17.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -436.730492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.730492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.676886 (E_RNA) where: Base-Base interactions energy: -302.178 where: short stacking energy: -127.646 Base-Backbone interact. energy: -0.044 local terms energy: -156.455351 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 21.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -404.642179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.642179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.219065 (E_RNA) where: Base-Base interactions energy: -279.900 where: short stacking energy: -115.594 Base-Backbone interact. energy: -0.432 local terms energy: -140.886835 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 16.577 (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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -394.149485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.149485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.617858 (E_RNA) where: Base-Base interactions energy: -267.268 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.415 local terms energy: -143.934881 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 17.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -333.890562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.890562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.158361 (E_RNA) where: Base-Base interactions energy: -227.680 where: short stacking energy: -108.161 Base-Backbone interact. energy: -1.267 local terms energy: -127.211321 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 22.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -352.071063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.071063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.945811 (E_RNA) where: Base-Base interactions energy: -234.306 where: short stacking energy: -111.156 Base-Backbone interact. energy: 3.423 local terms energy: -140.062762 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 18.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -327.409903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.409903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.529708 (E_RNA) where: Base-Base interactions energy: -244.932 where: short stacking energy: -101.290 Base-Backbone interact. energy: -1.511 local terms energy: -109.086658 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 28.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -343.861827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.861827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.726201 (E_RNA) where: Base-Base interactions energy: -226.072 where: short stacking energy: -95.230 Base-Backbone interact. energy: -0.084 local terms energy: -139.570783 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 21.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -287.903682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.903682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.943206 (E_RNA) where: Base-Base interactions energy: -210.181 where: short stacking energy: -100.677 Base-Backbone interact. energy: 4.172 local terms energy: -104.934015 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 23.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -478.695229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.695229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.277093 (E_RNA) where: Base-Base interactions energy: -324.411 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.031 local terms energy: -165.835112 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 11.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -433.819976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.819976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.207240 (E_RNA) where: Base-Base interactions energy: -317.145 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.057 local terms energy: -136.005859 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 19.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -434.682374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.682374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.474963 (E_RNA) where: Base-Base interactions energy: -299.140 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.823 local terms energy: -152.512051 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 17.793 (S_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: 55 Temperature: 1.050000 Total energy: -400.840413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.840413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.460991 (E_RNA) where: Base-Base interactions energy: -283.107 where: short stacking energy: -119.443 Base-Backbone interact. energy: 0.388 local terms energy: -133.742724 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 15.621 (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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -375.555868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.555868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.921111 (E_RNA) where: Base-Base interactions energy: -257.935 where: short stacking energy: -109.883 Base-Backbone interact. energy: 0.541 local terms energy: -139.527658 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 21.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -368.604932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.604932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.218166 (E_RNA) where: Base-Base interactions energy: -262.987 where: short stacking energy: -118.946 Base-Backbone interact. energy: 1.297 local terms energy: -124.528713 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 17.613 (S_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: 55 Temperature: 1.200000 Total energy: -386.163863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.163863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.060414 (E_RNA) where: Base-Base interactions energy: -261.130 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.655 local terms energy: -140.275536 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 15.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -350.182638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.182638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.857868 (E_RNA) where: Base-Base interactions energy: -254.316 where: short stacking energy: -110.944 Base-Backbone interact. energy: -0.223 local terms energy: -117.181051 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -296.334484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.334484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.015479 (E_RNA) where: Base-Base interactions energy: -206.737 where: short stacking energy: -84.657 Base-Backbone interact. energy: -0.484 local terms energy: -111.794404 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 22.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -285.038107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.038107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.579696 (E_RNA) where: Base-Base interactions energy: -192.416 where: short stacking energy: -87.247 Base-Backbone interact. energy: -1.464 local terms energy: -110.699501 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 19.542 (S_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: 56 Temperature: 0.900000 Total energy: -441.282950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.282950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.154462 (E_RNA) where: Base-Base interactions energy: -313.444 where: short stacking energy: -126.285 Base-Backbone interact. energy: -0.872 local terms energy: -146.838145 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 19.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -477.350233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.350233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271004 (E_RNA) where: Base-Base interactions energy: -328.641 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.634 local terms energy: -162.996098 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 14.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -431.205322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.205322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.689711 (E_RNA) where: Base-Base interactions energy: -310.723 where: short stacking energy: -138.350 Base-Backbone interact. energy: 0.929 local terms energy: -138.895930 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 17.484 (S_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: 56 Temperature: 1.050000 Total energy: -401.847525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.847525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.932829 (E_RNA) where: Base-Base interactions energy: -278.486 where: short stacking energy: -117.979 Base-Backbone interact. energy: 0.236 local terms energy: -144.682885 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 21.085 (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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -390.982241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.982241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.668505 (E_RNA) where: Base-Base interactions energy: -286.082 where: short stacking energy: -120.077 Base-Backbone interact. energy: -1.544 local terms energy: -121.043159 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 17.686 (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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -368.222190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.222190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.270631 (E_RNA) where: Base-Base interactions energy: -242.462 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.047 local terms energy: -138.761186 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -376.697097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.697097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.867380 (E_RNA) where: Base-Base interactions energy: -260.814 where: short stacking energy: -119.525 Base-Backbone interact. energy: -1.309 local terms energy: -133.744271 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 19.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -334.385356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.385356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.612265 (E_RNA) where: Base-Base interactions energy: -239.749 where: short stacking energy: -102.390 Base-Backbone interact. energy: 1.431 local terms energy: -116.294440 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 20.227 (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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -309.576079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.576079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.766799 (E_RNA) where: Base-Base interactions energy: -213.315 where: short stacking energy: -110.623 Base-Backbone interact. energy: -1.989 local terms energy: -114.462505 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 20.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -270.862474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.862474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.186110 (E_RNA) where: Base-Base interactions energy: -179.586 where: short stacking energy: -85.082 Base-Backbone interact. energy: -0.491 local terms energy: -111.223523 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 20.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -434.827142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.827142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074491 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -136.200 Base-Backbone interact. energy: 0.707 local terms energy: -153.039155 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 21.247 (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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -472.440545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.440545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.535963 (E_RNA) where: Base-Base interactions energy: -323.493 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.002 local terms energy: -163.040856 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 14.095 (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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -436.692906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.692906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.278197 (E_RNA) where: Base-Base interactions energy: -313.515 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.534 local terms energy: -147.229581 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 24.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -416.829210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.829210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.484600 (E_RNA) where: Base-Base interactions energy: -295.747 where: short stacking energy: -125.659 Base-Backbone interact. energy: -1.008 local terms energy: -136.730084 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 16.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -389.782233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.782233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.123996 (E_RNA) where: Base-Base interactions energy: -290.209 where: short stacking energy: -110.125 Base-Backbone interact. energy: 0.080 local terms energy: -114.995281 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 15.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -399.421867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.421867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.969153 (E_RNA) where: Base-Base interactions energy: -272.428 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.788 local terms energy: -142.753469 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 16.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -327.487286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.487286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.785719 (E_RNA) where: Base-Base interactions energy: -227.778 where: short stacking energy: -99.381 Base-Backbone interact. energy: 0.299 local terms energy: -119.306215 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 19.298 (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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -311.616764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.616764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.625903 (E_RNA) where: Base-Base interactions energy: -209.239 where: short stacking energy: -90.512 Base-Backbone interact. energy: -1.089 local terms energy: -114.297582 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 13.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -322.143647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.143647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.044002 (E_RNA) where: Base-Base interactions energy: -237.165 where: short stacking energy: -112.198 Base-Backbone interact. energy: -0.000 local terms energy: -108.327986 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 22.900 (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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -271.981391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.981391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.263670 (E_RNA) where: Base-Base interactions energy: -170.066 where: short stacking energy: -74.467 Base-Backbone interact. energy: 0.904 local terms energy: -120.101247 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 17.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -486.105596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.105596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.541725 (E_RNA) where: Base-Base interactions energy: -352.504 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.001 local terms energy: -149.036413 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 15.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -424.096170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.096170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.695515 (E_RNA) where: Base-Base interactions energy: -298.726 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.165 local terms energy: -143.804899 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 18.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -439.978991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.978991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.434225 (E_RNA) where: Base-Base interactions energy: -313.887 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.469 local terms energy: -145.077680 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 19.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -421.466508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.466508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.946111 (E_RNA) where: Base-Base interactions energy: -313.219 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.217 local terms energy: -128.510004 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 20.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -411.143103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.143103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.938795 (E_RNA) where: Base-Base interactions energy: -283.030 where: short stacking energy: -112.375 Base-Backbone interact. energy: -0.320 local terms energy: -144.589115 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 16.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -376.689739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.689739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.951772 (E_RNA) where: Base-Base interactions energy: -267.536 where: short stacking energy: -109.793 Base-Backbone interact. energy: 2.860 local terms energy: -130.276227 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 18.262 (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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -322.346802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.346802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.320691 (E_RNA) where: Base-Base interactions energy: -214.008 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.071 local terms energy: -128.241548 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 19.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -319.946437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.946437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.346494 (E_RNA) where: Base-Base interactions energy: -219.363 where: short stacking energy: -112.032 Base-Backbone interact. energy: -1.244 local terms energy: -123.739587 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 24.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -362.084907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.084907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.370778 (E_RNA) where: Base-Base interactions energy: -251.940 where: short stacking energy: -117.268 Base-Backbone interact. energy: -0.041 local terms energy: -125.389625 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 15.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -239.650877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.650877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.902498 (E_RNA) where: Base-Base interactions energy: -154.350 where: short stacking energy: -72.310 Base-Backbone interact. energy: -0.661 local terms energy: -107.891845 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 23.252 (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: 59 Temperature: 0.900000 Total energy: -481.969920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.969920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.898886 (E_RNA) where: Base-Base interactions energy: -337.663 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.033 local terms energy: -157.963823 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 12.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -450.395500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.395500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.532365 (E_RNA) where: Base-Base interactions energy: -310.558 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.153 local terms energy: -156.821100 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 17.137 (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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -424.288298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.288298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.984734 (E_RNA) where: Base-Base interactions energy: -302.502 where: short stacking energy: -133.059 Base-Backbone interact. energy: -1.372 local terms energy: -141.110047 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 20.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -415.359353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.359353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.459577 (E_RNA) where: Base-Base interactions energy: -296.343 where: short stacking energy: -115.363 Base-Backbone interact. energy: -0.018 local terms energy: -137.098544 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 18.100 (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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -399.210746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.210746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.176663 (E_RNA) where: Base-Base interactions energy: -271.401 where: short stacking energy: -105.940 Base-Backbone interact. energy: -1.202 local terms energy: -145.572806 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 18.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -374.739383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.739383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.186984 (E_RNA) where: Base-Base interactions energy: -268.716 where: short stacking energy: -104.001 Base-Backbone interact. energy: -0.543 local terms energy: -122.928714 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 17.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -316.711405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.711405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.578240 (E_RNA) where: Base-Base interactions energy: -199.508 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.081 local terms energy: -132.989385 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 15.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -381.434279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.434279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.297925 (E_RNA) where: Base-Base interactions energy: -266.684 where: short stacking energy: -113.026 Base-Backbone interact. energy: -0.126 local terms energy: -130.488834 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 15.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -323.570294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.570294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.709494 (E_RNA) where: Base-Base interactions energy: -215.124 where: short stacking energy: -96.343 Base-Backbone interact. energy: -0.193 local terms energy: -122.392642 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 14.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -281.902348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.902348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.570260 (E_RNA) where: Base-Base interactions energy: -183.414 where: short stacking energy: -83.371 Base-Backbone interact. energy: 0.782 local terms energy: -114.938403 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -484.509994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.509994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.342088 (E_RNA) where: Base-Base interactions energy: -329.884 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.010 local terms energy: -170.435152 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 12.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -448.235242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.235242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.763350 (E_RNA) where: Base-Base interactions energy: -323.736 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.470 local terms energy: -146.557214 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 22.528 (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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -428.952812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.952812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.912416 (E_RNA) where: Base-Base interactions energy: -313.888 where: short stacking energy: -127.686 Base-Backbone interact. energy: -2.835 local terms energy: -131.188668 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 18.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -416.000658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.000658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.927003 (E_RNA) where: Base-Base interactions energy: -292.454 where: short stacking energy: -128.770 Base-Backbone interact. energy: 0.547 local terms energy: -143.020320 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 18.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -403.200838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.200838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.613405 (E_RNA) where: Base-Base interactions energy: -291.829 where: short stacking energy: -126.007 Base-Backbone interact. energy: -2.339 local terms energy: -128.445200 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 19.413 (S_DIST_RNA) chem. 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: -386.366418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.366418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.418585 (E_RNA) where: Base-Base interactions energy: -266.709 where: short stacking energy: -123.652 Base-Backbone interact. energy: -1.832 local terms energy: -134.877907 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 17.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -398.222919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.222919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.077871 (E_RNA) where: Base-Base interactions energy: -278.861 where: short stacking energy: -119.383 Base-Backbone interact. energy: -0.039 local terms energy: -134.177798 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 14.855 (S_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: 60 Temperature: 1.250000 Total energy: -317.919366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.919366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.621931 (E_RNA) where: Base-Base interactions energy: -219.448 where: short stacking energy: -92.267 Base-Backbone interact. energy: 0.117 local terms energy: -120.291014 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 21.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -272.355745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.355745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.004907 (E_RNA) where: Base-Base interactions energy: -181.759 where: short stacking energy: -86.696 Base-Backbone interact. energy: -0.236 local terms energy: -112.008949 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 21.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -313.539705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.539705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.144872 (E_RNA) where: Base-Base interactions energy: -220.823 where: short stacking energy: -98.423 Base-Backbone interact. energy: -0.741 local terms energy: -116.581048 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 24.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -491.686004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.686004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.814212 (E_RNA) where: Base-Base interactions energy: -347.472 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.255 local terms energy: -159.087783 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 15.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -434.939594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.939594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.135948 (E_RNA) where: Base-Base interactions energy: -306.757 where: short stacking energy: -134.339 Base-Backbone interact. energy: -1.204 local terms energy: -147.174907 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 20.196 (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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -434.606956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.606956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.570919 (E_RNA) where: Base-Base interactions energy: -316.850 where: short stacking energy: -127.215 Base-Backbone interact. energy: -1.078 local terms energy: -138.642268 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 21.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -396.968372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.968372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.378744 (E_RNA) where: Base-Base interactions energy: -281.402 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.674 local terms energy: -131.302372 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 16.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -414.573969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.573969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.567797 (E_RNA) where: Base-Base interactions energy: -292.800 where: short stacking energy: -118.013 Base-Backbone interact. energy: 1.420 local terms energy: -144.188365 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 20.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -420.128997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.128997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.204719 (E_RNA) where: Base-Base interactions energy: -291.121 where: short stacking energy: -121.848 Base-Backbone interact. energy: -0.584 local terms energy: -143.499964 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 15.076 (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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -385.212610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.212610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.784023 (E_RNA) where: Base-Base interactions energy: -275.555 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.846 local terms energy: -130.382766 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 21.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -314.538570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.538570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.594078 (E_RNA) where: Base-Base interactions energy: -217.318 where: short stacking energy: -88.169 Base-Backbone interact. energy: -0.652 local terms energy: -113.623910 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 17.056 (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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -300.886974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.886974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.948734 (E_RNA) where: Base-Base interactions energy: -206.174 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.514 local terms energy: -116.261235 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 22.062 (S_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: 61 Temperature: 1.350000 Total energy: -280.567259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.567259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.516247 (E_RNA) where: Base-Base interactions energy: -188.931 where: short stacking energy: -76.570 Base-Backbone interact. energy: -0.240 local terms energy: -110.557832 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 18.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -489.516118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.516118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.468141 (E_RNA) where: Base-Base interactions energy: -341.301 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.172 local terms energy: -161.147362 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 12.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -434.330442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.330442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.154708 (E_RNA) where: Base-Base interactions energy: -302.028 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.735 local terms energy: -148.391954 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 16.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -435.552463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.552463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.500300 (E_RNA) where: Base-Base interactions energy: -319.518 where: short stacking energy: -129.675 Base-Backbone interact. energy: -0.021 local terms energy: -134.961294 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 18.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -402.394177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.394177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.571637 (E_RNA) where: Base-Base interactions energy: -297.946 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.832 local terms energy: -123.793883 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 20.177 (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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -432.289665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.289665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.562806 (E_RNA) where: Base-Base interactions energy: -311.918 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.359 local terms energy: -136.285600 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 16.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -369.688395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.688395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.722905 (E_RNA) where: Base-Base interactions energy: -262.391 where: short stacking energy: -112.842 Base-Backbone interact. energy: -0.128 local terms energy: -134.203718 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 27.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -371.145456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.145456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.997708 (E_RNA) where: Base-Base interactions energy: -255.448 where: short stacking energy: -108.526 Base-Backbone interact. energy: -1.280 local terms energy: -130.269926 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 15.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -264.204465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.204465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.029944 (E_RNA) where: Base-Base interactions energy: -176.034 where: short stacking energy: -76.612 Base-Backbone interact. energy: 0.354 local terms energy: -109.350456 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 20.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -290.805164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.805164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.658347 (E_RNA) where: Base-Base interactions energy: -208.678 where: short stacking energy: -84.260 Base-Backbone interact. energy: 3.542 local terms energy: -107.061422 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 20.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -274.399837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.399837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.733004 (E_RNA) where: Base-Base interactions energy: -191.799 where: short stacking energy: -85.325 Base-Backbone interact. energy: 1.445 local terms energy: -111.379862 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 27.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -487.723670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.723670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.284753 (E_RNA) where: Base-Base interactions energy: -338.083 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.068 local terms energy: -163.194439 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 13.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -438.874501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.874501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.810127 (E_RNA) where: Base-Base interactions energy: -323.610 where: short stacking energy: -118.745 Base-Backbone interact. energy: 0.358 local terms energy: -132.558246 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -428.538354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.538354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.394083 (E_RNA) where: Base-Base interactions energy: -294.533 where: short stacking energy: -134.302 Base-Backbone interact. energy: -0.763 local terms energy: -148.097874 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 14.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -419.541643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.541643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.450680 (E_RNA) where: Base-Base interactions energy: -292.516 where: short stacking energy: -136.405 Base-Backbone interact. energy: 1.079 local terms energy: -143.013636 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 14.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -397.210090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.210090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.305149 (E_RNA) where: Base-Base interactions energy: -284.027 where: short stacking energy: -117.066 Base-Backbone interact. energy: -1.037 local terms energy: -131.240664 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 19.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -385.693224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.693224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.699002 (E_RNA) where: Base-Base interactions energy: -271.233 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.132 local terms energy: -141.334173 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 27.006 (S_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: 63 Temperature: 1.200000 Total energy: -338.147548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.147548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.173088 (E_RNA) where: Base-Base interactions energy: -231.158 where: short stacking energy: -93.650 Base-Backbone interact. energy: -0.489 local terms energy: -126.526209 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 20.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -311.607583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.607583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.793063 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -94.620 Base-Backbone interact. energy: -0.789 local terms energy: -112.351152 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 17.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -272.306758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.306758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.700081 (E_RNA) where: Base-Base interactions energy: -199.655 where: short stacking energy: -74.471 Base-Backbone interact. energy: -2.127 local terms energy: -99.918460 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 29.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -248.962426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.962426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.874180 (E_RNA) where: Base-Base interactions energy: -154.438 where: short stacking energy: -73.641 Base-Backbone interact. energy: -1.196 local terms energy: -119.240171 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 25.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -445.372600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.372600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.306195 (E_RNA) where: Base-Base interactions energy: -319.836 where: short stacking energy: -125.603 Base-Backbone interact. energy: -0.207 local terms energy: -141.263253 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 15.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -474.803564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.803564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.192955 (E_RNA) where: Base-Base interactions energy: -324.811 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.033 local terms energy: -164.126869 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 13.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -448.434028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.434028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.139946 (E_RNA) where: Base-Base interactions energy: -304.339 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.393 local terms energy: -160.436544 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 16.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -432.725300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.725300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.187615 (E_RNA) where: Base-Base interactions energy: -301.886 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.356 local terms energy: -144.945085 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 14.462 (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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -402.406390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.406390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.954290 (E_RNA) where: Base-Base interactions energy: -294.260 where: short stacking energy: -132.869 Base-Backbone interact. energy: -0.422 local terms energy: -131.272582 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 23.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -389.850827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.850827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.463049 (E_RNA) where: Base-Base interactions energy: -276.361 where: short stacking energy: -122.236 Base-Backbone interact. energy: 0.731 local terms energy: -132.833461 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 18.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -313.279908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.279908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.193099 (E_RNA) where: Base-Base interactions energy: -212.755 where: short stacking energy: -102.139 Base-Backbone interact. energy: -0.037 local terms energy: -118.401195 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 17.913 (S_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: 64 Temperature: 1.250000 Total energy: -295.632385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.632385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.630802 (E_RNA) where: Base-Base interactions energy: -192.432 where: short stacking energy: -87.048 Base-Backbone interact. energy: -0.025 local terms energy: -124.384428 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 20.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -245.890254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.890254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.493183 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -73.522 Base-Backbone interact. energy: -0.647 local terms energy: -85.436250 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: 0.671 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 21.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -266.907510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.907510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.860697 (E_RNA) where: Base-Base interactions energy: -162.376 where: short stacking energy: -72.202 Base-Backbone interact. energy: -0.345 local terms energy: -120.139026 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 15.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -455.852784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.852784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.322060 (E_RNA) where: Base-Base interactions energy: -319.085 where: short stacking energy: -129.809 Base-Backbone interact. energy: 0.976 local terms energy: -153.212718 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 15.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -481.808289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.808289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.870273 (E_RNA) where: Base-Base interactions energy: -340.795 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.469 local terms energy: -155.352667 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 14.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -450.895608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.895608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.001076 (E_RNA) where: Base-Base interactions energy: -320.623 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.206 local terms energy: -144.172340 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 14.105 (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: 65 Temperature: 1.050000 Total energy: -415.288080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.288080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.558635 (E_RNA) where: Base-Base interactions energy: -305.397 where: short stacking energy: -131.600 Base-Backbone interact. energy: 0.184 local terms energy: -124.345687 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 14.271 (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: 65 Temperature: 1.100000 Total energy: -407.855046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.855046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.567128 (E_RNA) where: Base-Base interactions energy: -302.144 where: short stacking energy: -137.786 Base-Backbone interact. energy: -0.175 local terms energy: -124.247608 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 18.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -356.778959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.778959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.975203 (E_RNA) where: Base-Base interactions energy: -243.608 where: short stacking energy: -107.172 Base-Backbone interact. energy: -3.531 local terms energy: -124.836332 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 15.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -371.351359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.351359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.375561 (E_RNA) where: Base-Base interactions energy: -269.997 where: short stacking energy: -115.797 Base-Backbone interact. energy: -0.590 local terms energy: -119.788142 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 19.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -346.476934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.476934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.120646 (E_RNA) where: Base-Base interactions energy: -244.814 where: short stacking energy: -107.028 Base-Backbone interact. energy: 2.145 local terms energy: -118.451386 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 14.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -276.138743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.138743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.972618 (E_RNA) where: Base-Base interactions energy: -199.132 where: short stacking energy: -87.501 Base-Backbone interact. energy: 1.581 local terms energy: -105.421483 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 26.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -256.327135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.327135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.163728 (E_RNA) where: Base-Base interactions energy: -178.092 where: short stacking energy: -83.456 Base-Backbone interact. energy: -0.052 local terms energy: -117.019098 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 38.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -487.074069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.074069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.810893 (E_RNA) where: Base-Base interactions energy: -345.550 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.736 local terms energy: -158.525001 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 17.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -429.786614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.786614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.581165 (E_RNA) where: Base-Base interactions energy: -307.907 where: short stacking energy: -122.620 Base-Backbone interact. energy: 0.649 local terms energy: -140.323769 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 17.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -468.265854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.265854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.775851 (E_RNA) where: Base-Base interactions energy: -324.135 where: short stacking energy: -148.963 Base-Backbone interact. energy: 0.805 local terms energy: -159.446081 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 14.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -427.271793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.271793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.369317 (E_RNA) where: Base-Base interactions energy: -293.658 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.612 local terms energy: -151.098666 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 18.098 (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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -385.349929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.349929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.344687 (E_RNA) where: Base-Base interactions energy: -279.134 where: short stacking energy: -126.863 Base-Backbone interact. energy: -1.157 local terms energy: -125.054059 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 19.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -368.498955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.498955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.141414 (E_RNA) where: Base-Base interactions energy: -246.690 where: short stacking energy: -124.730 Base-Backbone interact. energy: -0.520 local terms energy: -137.931175 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 16.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -345.792474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.792474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.245768 (E_RNA) where: Base-Base interactions energy: -232.656 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.900 local terms energy: -127.060820 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 14.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -362.014087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.014087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.400274 (E_RNA) where: Base-Base interactions energy: -248.698 where: short stacking energy: -101.089 Base-Backbone interact. energy: 0.323 local terms energy: -133.024707 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 19.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -257.600062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.600062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.847103 (E_RNA) where: Base-Base interactions energy: -159.639 where: short stacking energy: -69.924 Base-Backbone interact. energy: -1.052 local terms energy: -113.156090 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 16.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -253.950196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.950196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.296469 (E_RNA) where: Base-Base interactions energy: -176.939 where: short stacking energy: -78.369 Base-Backbone interact. energy: 4.604 local terms energy: -112.961367 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 31.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -489.776799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.776799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.539131 (E_RNA) where: Base-Base interactions energy: -345.956 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.003 local terms energy: -159.580364 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 15.762 (S_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: 67 Temperature: 0.950000 Total energy: -463.419879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.419879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.930805 (E_RNA) where: Base-Base interactions energy: -320.564 where: short stacking energy: -138.689 Base-Backbone interact. energy: -0.471 local terms energy: -154.896286 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 12.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -434.313942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.313942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.757768 (E_RNA) where: Base-Base interactions energy: -321.066 where: short stacking energy: -126.028 Base-Backbone interact. energy: 1.483 local terms energy: -133.619526 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 18.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -426.266139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.266139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.182468 (E_RNA) where: Base-Base interactions energy: -296.328 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.199 local terms energy: -146.655862 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 16.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -379.049535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.049535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.705297 (E_RNA) where: Base-Base interactions energy: -270.033 where: short stacking energy: -126.595 Base-Backbone interact. energy: -2.406 local terms energy: -124.266439 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 17.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -355.714697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.714697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.988738 (E_RNA) where: Base-Base interactions energy: -238.127 where: short stacking energy: -111.055 Base-Backbone interact. energy: -1.274 local terms energy: -131.588022 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 15.274 (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: 67 Temperature: 1.200000 Total energy: -317.210306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.210306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.493381 (E_RNA) where: Base-Base interactions energy: -215.612 where: short stacking energy: -116.508 Base-Backbone interact. energy: -1.466 local terms energy: -117.415193 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 17.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -365.806427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.806427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.488119 (E_RNA) where: Base-Base interactions energy: -251.607 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.060 local terms energy: -133.821268 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 19.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -278.319985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.319985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.537121 (E_RNA) where: Base-Base interactions energy: -180.628 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.791 local terms energy: -115.117403 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 18.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -258.952232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.952232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.669533 (E_RNA) where: Base-Base interactions energy: -181.642 where: short stacking energy: -73.230 Base-Backbone interact. energy: 0.585 local terms energy: -101.612812 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 23.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -473.669638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.669638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.634053 (E_RNA) where: Base-Base interactions energy: -323.649 where: short stacking energy: -136.648 Base-Backbone interact. energy: -0.243 local terms energy: -160.742444 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 10.964 (S_DIST_RNA) chem. 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: -478.451878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.451878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.677259 (E_RNA) where: Base-Base interactions energy: -338.966 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.132 local terms energy: -154.579624 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 15.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -427.502151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.502151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.104816 (E_RNA) where: Base-Base interactions energy: -301.411 where: short stacking energy: -111.693 Base-Backbone interact. energy: 0.494 local terms energy: -144.803366 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 17.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -410.523969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.523969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.892040 (E_RNA) where: Base-Base interactions energy: -289.462 where: short stacking energy: -120.099 Base-Backbone interact. energy: -1.071 local terms energy: -135.359147 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 15.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -405.898098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.898098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.180029 (E_RNA) where: Base-Base interactions energy: -287.440 where: short stacking energy: -128.207 Base-Backbone interact. energy: -0.498 local terms energy: -138.242275 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 20.282 (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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -378.071837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.071837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.745996 (E_RNA) where: Base-Base interactions energy: -269.592 where: short stacking energy: -129.173 Base-Backbone interact. energy: -1.142 local terms energy: -126.011819 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 18.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -351.835278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.835278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.869651 (E_RNA) where: Base-Base interactions energy: -253.243 where: short stacking energy: -108.754 Base-Backbone interact. energy: -0.377 local terms energy: -116.528981 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 18.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -359.739072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.739072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053076 (E_RNA) where: Base-Base interactions energy: -258.375 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.360 local terms energy: -123.318018 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 22.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -262.650233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.650233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.715455 (E_RNA) where: Base-Base interactions energy: -188.977 where: short stacking energy: -80.951 Base-Backbone interact. energy: 4.183 local terms energy: -105.921439 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 28.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -277.382315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.382315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.142347 (E_RNA) where: Base-Base interactions energy: -193.011 where: short stacking energy: -97.368 Base-Backbone interact. energy: 0.053 local terms energy: -109.183899 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 24.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -474.342482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.342482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.253968 (E_RNA) where: Base-Base interactions energy: -328.133 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.952 local terms energy: -159.168971 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 13.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -477.387734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.387734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254472 (E_RNA) where: Base-Base interactions energy: -340.911 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.002 local terms energy: -152.341480 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 15.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -416.012358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.012358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.159263 (E_RNA) where: Base-Base interactions energy: -304.616 where: short stacking energy: -132.293 Base-Backbone interact. energy: -0.369 local terms energy: -129.174227 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 18.147 (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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -419.702807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.702807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.634500 (E_RNA) where: Base-Base interactions energy: -305.014 where: short stacking energy: -121.939 Base-Backbone interact. energy: -0.563 local terms energy: -132.058386 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 17.932 (S_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: -407.053914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.053914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.688299 (E_RNA) where: Base-Base interactions energy: -296.408 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.130 local terms energy: -131.150154 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 20.634 (S_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: 69 Temperature: 1.150000 Total energy: -333.887381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.887381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.722750 (E_RNA) where: Base-Base interactions energy: -238.893 where: short stacking energy: -104.807 Base-Backbone interact. energy: -0.026 local terms energy: -117.803718 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -4.415 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 22.835 (S_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: 69 Temperature: 1.200000 Total energy: -373.845783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.845783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432195 (E_RNA) where: Base-Base interactions energy: -264.507 where: short stacking energy: -113.860 Base-Backbone interact. energy: 2.084 local terms energy: -129.009603 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 17.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -368.525897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.525897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.221078 (E_RNA) where: Base-Base interactions energy: -261.984 where: short stacking energy: -113.959 Base-Backbone interact. energy: 1.062 local terms energy: -125.299748 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 17.695 (S_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: 69 Temperature: 1.300000 Total energy: -279.003173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.003173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.089258 (E_RNA) where: Base-Base interactions energy: -196.116 where: short stacking energy: -82.990 Base-Backbone interact. energy: 0.308 local terms energy: -106.281269 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 23.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -237.816043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.816043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.945547 (E_RNA) where: Base-Base interactions energy: -160.371 where: short stacking energy: -75.148 Base-Backbone interact. energy: 0.606 local terms energy: -109.180364 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 31.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -485.177468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.177468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.648671 (E_RNA) where: Base-Base interactions energy: -339.630 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.010 local terms energy: -161.009262 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 15.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -465.638942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.638942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.813354 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.009 local terms energy: -164.143511 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 12.174 (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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -423.460339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.460339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.660427 (E_RNA) where: Base-Base interactions energy: -303.442 where: short stacking energy: -140.929 Base-Backbone interact. energy: 0.099 local terms energy: -139.317079 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 19.200 (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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -408.114440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.114440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.287638 (E_RNA) where: Base-Base interactions energy: -293.993 where: short stacking energy: -111.780 Base-Backbone interact. energy: -0.490 local terms energy: -130.804866 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 17.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -366.619990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.619990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.335622 (E_RNA) where: Base-Base interactions energy: -252.104 where: short stacking energy: -108.790 Base-Backbone interact. energy: 0.087 local terms energy: -138.318148 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 23.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -359.869977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.869977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.893292 (E_RNA) where: Base-Base interactions energy: -232.019 where: short stacking energy: -113.050 Base-Backbone interact. energy: -0.475 local terms energy: -143.399890 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 16.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -351.478998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.478998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.572353 (E_RNA) where: Base-Base interactions energy: -262.709 where: short stacking energy: -117.586 Base-Backbone interact. energy: -1.374 local terms energy: -107.488895 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 20.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -355.271780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.271780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.006412 (E_RNA) where: Base-Base interactions energy: -261.342 where: short stacking energy: -127.220 Base-Backbone interact. energy: -0.300 local terms energy: -115.176765 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 20.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -286.268575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.268575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.150860 (E_RNA) where: Base-Base interactions energy: -192.639 where: short stacking energy: -99.897 Base-Backbone interact. energy: -0.313 local terms energy: -115.198959 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 21.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -284.961830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.961830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.411199 (E_RNA) where: Base-Base interactions energy: -202.633 where: short stacking energy: -98.715 Base-Backbone interact. energy: -0.279 local terms energy: -101.781087 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 19.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -485.898625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.898625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.849071 (E_RNA) where: Base-Base interactions energy: -347.509 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.127 local terms energy: -153.213259 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 14.950 (S_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: 71 Temperature: 0.950000 Total energy: -437.190451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.190451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.713048 (E_RNA) where: Base-Base interactions energy: -304.934 where: short stacking energy: -123.720 Base-Backbone interact. energy: -0.384 local terms energy: -149.395263 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 17.523 (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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -470.930328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.930328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.571182 (E_RNA) where: Base-Base interactions energy: -333.394 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.053 local terms energy: -152.123583 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 14.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -405.955853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.955853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.081188 (E_RNA) where: Base-Base interactions energy: -292.014 where: short stacking energy: -116.598 Base-Backbone interact. energy: -0.602 local terms energy: -134.465355 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 21.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -402.750693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.750693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.728356 (E_RNA) where: Base-Base interactions energy: -288.331 where: short stacking energy: -130.541 Base-Backbone interact. energy: 0.473 local terms energy: -134.987837 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 19.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -357.384522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.744208 (E_RNA) where: Base-Base interactions energy: -240.280 where: short stacking energy: -115.270 Base-Backbone interact. energy: 1.709 local terms energy: -132.172952 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 13.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -349.054285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.054285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.721622 (E_RNA) where: Base-Base interactions energy: -229.012 where: short stacking energy: -104.191 Base-Backbone interact. energy: -1.436 local terms energy: -142.273852 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 23.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -336.225345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.225345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.846177 (E_RNA) where: Base-Base interactions energy: -244.453 where: short stacking energy: -103.884 Base-Backbone interact. energy: 4.663 local terms energy: -122.029920 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 24.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -313.043255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.043255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.134920 (E_RNA) where: Base-Base interactions energy: -230.909 where: short stacking energy: -94.943 Base-Backbone interact. energy: -0.365 local terms energy: -105.860510 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 24.092 (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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -302.378990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.378990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.366273 (E_RNA) where: Base-Base interactions energy: -209.566 where: short stacking energy: -83.689 Base-Backbone interact. energy: -1.149 local terms energy: -118.651107 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 26.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -475.689536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.689536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.966402 (E_RNA) where: Base-Base interactions energy: -336.834 where: short stacking energy: -143.685 Base-Backbone interact. energy: -0.071 local terms energy: -153.061058 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 14.277 (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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -437.656484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.656484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.396891 (E_RNA) where: Base-Base interactions energy: -311.672 where: short stacking energy: -121.559 Base-Backbone interact. energy: 2.710 local terms energy: -148.732579 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 19.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -448.070484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.070484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.870025 (E_RNA) where: Base-Base interactions energy: -305.172 where: short stacking energy: -134.783 Base-Backbone interact. energy: -0.019 local terms energy: -159.679150 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 16.800 (S_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: 72 Temperature: 1.050000 Total energy: -388.517724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.517724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.054858 (E_RNA) where: Base-Base interactions energy: -269.488 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.463 local terms energy: -142.103811 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 23.537 (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: 72 Temperature: 1.100000 Total energy: -396.947938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.947938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.013762 (E_RNA) where: Base-Base interactions energy: -276.819 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.847 local terms energy: -142.348301 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 23.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -359.512146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.512146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.013746 (E_RNA) where: Base-Base interactions energy: -248.338 where: short stacking energy: -114.761 Base-Backbone interact. energy: -0.212 local terms energy: -126.464010 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 15.502 (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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -354.703410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.703410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.005276 (E_RNA) where: Base-Base interactions energy: -245.924 where: short stacking energy: -97.651 Base-Backbone interact. energy: -0.242 local terms energy: -124.839016 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 16.302 (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: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -349.434211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.434211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.064331 (E_RNA) where: Base-Base interactions energy: -236.660 where: short stacking energy: -95.065 Base-Backbone interact. energy: 2.531 local terms energy: -136.116846 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 20.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -271.558745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.558745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.143650 (E_RNA) where: Base-Base interactions energy: -190.796 where: short stacking energy: -76.472 Base-Backbone interact. energy: 1.294 local terms energy: -105.641692 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 23.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -275.783167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.783167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.343916 (E_RNA) where: Base-Base interactions energy: -183.456 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.218 local terms energy: -111.670468 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 19.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -490.631604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.631604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.190748 (E_RNA) where: Base-Base interactions energy: -340.624 where: short stacking energy: -159.020 Base-Backbone interact. energy: 1.556 local terms energy: -164.122682 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 12.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -456.276556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.276556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.171071 (E_RNA) where: Base-Base interactions energy: -307.609 where: short stacking energy: -149.978 Base-Backbone interact. energy: -0.007 local terms energy: -162.555091 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 13.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -430.964996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.964996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.013909 (E_RNA) where: Base-Base interactions energy: -305.372 where: short stacking energy: -123.804 Base-Backbone interact. energy: -0.502 local terms energy: -146.139635 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 21.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -395.001285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.001285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.218840 (E_RNA) where: Base-Base interactions energy: -276.721 where: short stacking energy: -120.528 Base-Backbone interact. energy: 1.721 local terms energy: -136.219436 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 16.218 (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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -368.797021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.797021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.122683 (E_RNA) where: Base-Base interactions energy: -259.359 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.922 local terms energy: -128.898103 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 20.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -381.999806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.999806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.711519 (E_RNA) where: Base-Base interactions energy: -276.438 where: short stacking energy: -125.469 Base-Backbone interact. energy: 3.841 local terms energy: -126.113662 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 16.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -360.537633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.537633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.614920 (E_RNA) where: Base-Base interactions energy: -248.218 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.503 local terms energy: -134.893969 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 23.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -337.895506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.895506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.345229 (E_RNA) where: Base-Base interactions energy: -248.661 where: short stacking energy: -109.595 Base-Backbone interact. energy: 1.698 local terms energy: -115.104337 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 23.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -287.263006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.263006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.002963 (E_RNA) where: Base-Base interactions energy: -199.473 where: short stacking energy: -88.877 Base-Backbone interact. energy: 0.051 local terms energy: -101.902631 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 13.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -253.557881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.557881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.534473 (E_RNA) where: Base-Base interactions energy: -175.673 where: short stacking energy: -80.081 Base-Backbone interact. energy: -0.484 local terms energy: -102.377185 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 24.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -488.437523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.437523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.313482 (E_RNA) where: Base-Base interactions energy: -324.972 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.038 local terms energy: -175.303869 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 11.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -467.470762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.470762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.153222 (E_RNA) where: Base-Base interactions energy: -319.781 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.034 local terms energy: -161.338615 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 13.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -423.442069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.442069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.972325 (E_RNA) where: Base-Base interactions energy: -297.951 where: short stacking energy: -111.842 Base-Backbone interact. energy: 0.552 local terms energy: -148.573864 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 22.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -377.988725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.988725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.222543 (E_RNA) where: Base-Base interactions energy: -268.339 where: short stacking energy: -113.490 Base-Backbone interact. energy: 0.155 local terms energy: -127.038240 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 17.234 (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: 74 Temperature: 1.100000 Total energy: -408.592877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.592877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.740276 (E_RNA) where: Base-Base interactions energy: -286.928 where: short stacking energy: -129.477 Base-Backbone interact. energy: -1.217 local terms energy: -139.595240 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 19.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -361.312586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.312586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.003727 (E_RNA) where: Base-Base interactions energy: -253.553 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.870 local terms energy: -126.581343 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 19.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -369.892482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.892482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.924513 (E_RNA) where: Base-Base interactions energy: -255.883 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.563 local terms energy: -132.479371 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 19.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -339.913745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.913745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.544175 (E_RNA) where: Base-Base interactions energy: -234.990 where: short stacking energy: -106.160 Base-Backbone interact. energy: -1.199 local terms energy: -123.355351 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 19.630 (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: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -310.800853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.800853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.328932 (E_RNA) where: Base-Base interactions energy: -221.940 where: short stacking energy: -94.421 Base-Backbone interact. energy: -2.725 local terms energy: -108.664113 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 22.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -287.642006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.642006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.476221 (E_RNA) where: Base-Base interactions energy: -213.689 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.263 local terms energy: -95.605836 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 21.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -480.033137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.033137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.125255 (E_RNA) where: Base-Base interactions energy: -335.812 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.441 local terms energy: -159.872738 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 16.092 (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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -466.862416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.862416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.874598 (E_RNA) where: Base-Base interactions energy: -325.298 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.115 local terms energy: -155.461697 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 14.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -429.913026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.913026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.683933 (E_RNA) where: Base-Base interactions energy: -299.089 where: short stacking energy: -133.131 Base-Backbone interact. energy: -0.815 local terms energy: -146.779526 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 16.771 (S_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: -439.520859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.520859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.231339 (E_RNA) where: Base-Base interactions energy: -306.408 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.817 local terms energy: -151.006339 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 18.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -378.101540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.101540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.000770 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -108.845 Base-Backbone interact. energy: 0.275 local terms energy: -136.824849 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 16.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -353.255489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.255489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.734865 (E_RNA) where: Base-Base interactions energy: -244.618 where: short stacking energy: -112.668 Base-Backbone interact. energy: -1.427 local terms energy: -125.689077 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 18.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -342.743166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.743166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.747383 (E_RNA) where: Base-Base interactions energy: -246.195 where: short stacking energy: -113.958 Base-Backbone interact. energy: 0.572 local terms energy: -120.125225 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 23.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -342.256434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.256434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.949444 (E_RNA) where: Base-Base interactions energy: -232.654 where: short stacking energy: -105.070 Base-Backbone interact. energy: 0.468 local terms energy: -126.763948 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 16.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -316.829300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.829300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.597497 (E_RNA) where: Base-Base interactions energy: -222.800 where: short stacking energy: -105.893 Base-Backbone interact. energy: -1.726 local terms energy: -113.071420 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 20.768 (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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -265.964772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.964772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.788893 (E_RNA) where: Base-Base interactions energy: -188.695 where: short stacking energy: -77.251 Base-Backbone interact. energy: -0.008 local terms energy: -103.086133 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 25.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -498.330189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.282088 (E_RNA) where: Base-Base interactions energy: -347.073 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.001 local terms energy: -167.207589 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 15.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -469.461225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.461225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.452803 (E_RNA) where: Base-Base interactions energy: -321.854 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.229 local terms energy: -165.370251 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 17.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -431.799572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.799572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.093142 (E_RNA) where: Base-Base interactions energy: -313.824 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.234 local terms energy: -136.035568 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 18.294 (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: 76 Temperature: 1.050000 Total energy: -418.341328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.341328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.843329 (E_RNA) where: Base-Base interactions energy: -289.757 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.310 local terms energy: -146.775860 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 18.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -393.446641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.446641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.766709 (E_RNA) where: Base-Base interactions energy: -286.599 where: short stacking energy: -119.017 Base-Backbone interact. energy: 0.094 local terms energy: -126.261698 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 19.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -365.323493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.323493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.331840 (E_RNA) where: Base-Base interactions energy: -259.313 where: short stacking energy: -108.024 Base-Backbone interact. energy: 0.294 local terms energy: -123.312051 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 17.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -339.807727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.807727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.304965 (E_RNA) where: Base-Base interactions energy: -234.994 where: short stacking energy: -108.618 Base-Backbone interact. energy: -0.385 local terms energy: -121.925954 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 17.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -338.368798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.368798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142703 (E_RNA) where: Base-Base interactions energy: -239.392 where: short stacking energy: -93.472 Base-Backbone interact. energy: -1.152 local terms energy: -117.598865 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 19.774 (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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -326.222688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.222688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.450853 (E_RNA) where: Base-Base interactions energy: -222.788 where: short stacking energy: -93.737 Base-Backbone interact. energy: 0.398 local terms energy: -120.060713 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 16.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -245.483316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.483316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.536162 (E_RNA) where: Base-Base interactions energy: -168.915 where: short stacking energy: -93.200 Base-Backbone interact. energy: -1.031 local terms energy: -95.589874 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 20.053 (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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -483.041724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.041724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.035436 (E_RNA) where: Base-Base interactions energy: -326.043 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.034 local terms energy: -171.958866 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 14.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -460.263845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.263845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.658473 (E_RNA) where: Base-Base interactions energy: -330.380 where: short stacking energy: -148.453 Base-Backbone interact. energy: 0.628 local terms energy: -145.906376 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 15.395 (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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -452.099656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.099656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.467417 (E_RNA) where: Base-Base interactions energy: -311.545 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.002 local terms energy: -158.105752 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 16.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -414.825826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.825826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.888880 (E_RNA) where: Base-Base interactions energy: -285.961 where: short stacking energy: -125.858 Base-Backbone interact. energy: -0.937 local terms energy: -143.991115 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 16.063 (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: 77 Temperature: 1.100000 Total energy: -392.909713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.909713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.209546 (E_RNA) where: Base-Base interactions energy: -285.002 where: short stacking energy: -126.056 Base-Backbone interact. energy: -1.120 local terms energy: -123.087060 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 16.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -373.400170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.400170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.364245 (E_RNA) where: Base-Base interactions energy: -252.578 where: short stacking energy: -122.644 Base-Backbone interact. energy: -0.204 local terms energy: -136.582605 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 15.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -348.272329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.272329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.541378 (E_RNA) where: Base-Base interactions energy: -252.504 where: short stacking energy: -110.492 Base-Backbone interact. energy: 0.148 local terms energy: -114.185271 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 18.269 (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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -341.828858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.828858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.585995 (E_RNA) where: Base-Base interactions energy: -232.888 where: short stacking energy: -103.723 Base-Backbone interact. energy: 0.703 local terms energy: -135.347079 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 23.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -289.165392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.165392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.218960 (E_RNA) where: Base-Base interactions energy: -204.742 where: short stacking energy: -89.384 Base-Backbone interact. energy: -0.543 local terms energy: -107.933592 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 24.054 (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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -264.504176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.504176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.880643 (E_RNA) where: Base-Base interactions energy: -178.688 where: short stacking energy: -67.364 Base-Backbone interact. energy: -0.815 local terms energy: -100.378035 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: 0.275 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -486.987110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.987110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.077854 (E_RNA) where: Base-Base interactions energy: -344.529 where: short stacking energy: -152.248 Base-Backbone interact. energy: -0.003 local terms energy: -157.546077 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 15.091 (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: 78 Temperature: 0.950000 Total energy: -452.984589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.984589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.435147 (E_RNA) where: Base-Base interactions energy: -312.641 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.111 local terms energy: -155.683420 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 15.451 (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: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -450.374934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.374934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.982770 (E_RNA) where: Base-Base interactions energy: -317.228 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.001 local terms energy: -147.754556 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 14.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -416.273354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.273354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.573545 (E_RNA) where: Base-Base interactions energy: -285.002 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.991 local terms energy: -152.162213 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 21.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -412.273808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.273808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.087896 (E_RNA) where: Base-Base interactions energy: -282.573 where: short stacking energy: -134.267 Base-Backbone interact. energy: -0.017 local terms energy: -149.532457 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 18.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -406.749500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.749500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.255819 (E_RNA) where: Base-Base interactions energy: -284.002 where: short stacking energy: -117.201 Base-Backbone interact. energy: 0.649 local terms energy: -144.902228 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 21.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -342.793318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.793318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.444896 (E_RNA) where: Base-Base interactions energy: -238.278 where: short stacking energy: -103.413 Base-Backbone interact. energy: -0.537 local terms energy: -122.630292 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 18.652 (S_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: 78 Temperature: 1.250000 Total energy: -332.534077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.534077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.973843 (E_RNA) where: Base-Base interactions energy: -225.302 where: short stacking energy: -98.685 Base-Backbone interact. energy: 3.204 local terms energy: -125.875506 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 15.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -296.277322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.277322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.874381 (E_RNA) where: Base-Base interactions energy: -201.651 where: short stacking energy: -81.662 Base-Backbone interact. energy: 0.999 local terms energy: -120.222720 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 24.597 (S_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: 78 Temperature: 1.350000 Total energy: -300.823415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.823415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.007579 (E_RNA) where: Base-Base interactions energy: -202.070 where: short stacking energy: -79.572 Base-Backbone interact. energy: 4.858 local terms energy: -124.795532 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 21.184 (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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -488.077090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.077090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.952578 (E_RNA) where: Base-Base interactions energy: -339.018 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.463 local terms energy: -164.472246 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 15.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -456.377874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.377874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.307121 (E_RNA) where: Base-Base interactions energy: -310.355 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.025 local terms energy: -158.927180 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 12.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -446.796700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.796700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.394522 (E_RNA) where: Base-Base interactions energy: -319.098 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.176 local terms energy: -143.120790 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 15.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -414.278937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.278937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.913971 (E_RNA) where: Base-Base interactions energy: -287.313 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.807 local terms energy: -142.794343 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 16.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -404.853105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.853105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.235542 (E_RNA) where: Base-Base interactions energy: -285.500 where: short stacking energy: -125.853 Base-Backbone interact. energy: 0.224 local terms energy: -138.310074 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 18.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -376.767231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.767231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.919838 (E_RNA) where: Base-Base interactions energy: -257.741 where: short stacking energy: -112.894 Base-Backbone interact. energy: -0.132 local terms energy: -135.047211 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 16.153 (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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -360.801768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.801768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809229 (E_RNA) where: Base-Base interactions energy: -258.861 where: short stacking energy: -124.583 Base-Backbone interact. energy: -1.815 local terms energy: -120.133252 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 20.007 (S_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: 79 Temperature: 1.250000 Total energy: -324.452360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.452360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.525702 (E_RNA) where: Base-Base interactions energy: -232.735 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.297 local terms energy: -111.722528 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 20.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -247.618463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.618463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.236270 (E_RNA) where: Base-Base interactions energy: -153.398 where: short stacking energy: -76.484 Base-Backbone interact. energy: -0.087 local terms energy: -120.751285 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 26.618 (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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -269.124453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.124453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.980254 (E_RNA) where: Base-Base interactions energy: -176.410 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.781 local terms energy: -113.789753 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 21.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -494.827638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.827638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.290053 (E_RNA) where: Base-Base interactions energy: -353.598 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.002 local terms energy: -155.689851 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 14.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -458.698222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.698222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.840242 (E_RNA) where: Base-Base interactions energy: -318.198 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.322 local terms energy: -156.320731 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 16.142 (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: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -444.022375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.022375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.575422 (E_RNA) where: Base-Base interactions energy: -316.299 where: short stacking energy: -132.791 Base-Backbone interact. energy: -0.428 local terms energy: -143.847800 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 16.553 (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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -389.752040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.752040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.583683 (E_RNA) where: Base-Base interactions energy: -279.155 where: short stacking energy: -116.739 Base-Backbone interact. energy: 0.028 local terms energy: -130.457299 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 19.832 (S_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: 80 Temperature: 1.100000 Total energy: -381.095038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.204839 (E_RNA) where: Base-Base interactions energy: -260.208 where: short stacking energy: -112.886 Base-Backbone interact. energy: -0.793 local terms energy: -139.203908 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 19.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -391.234768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.234768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.355185 (E_RNA) where: Base-Base interactions energy: -269.956 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.019 local terms energy: -138.379837 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 17.120 (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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -353.417341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.417341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.437272 (E_RNA) where: Base-Base interactions energy: -248.936 where: short stacking energy: -111.027 Base-Backbone interact. energy: -0.551 local terms energy: -124.950610 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 21.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -345.699755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.699755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.661924 (E_RNA) where: Base-Base interactions energy: -229.613 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.970 local terms energy: -134.386506 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 17.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -290.601982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.601982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.143478 (E_RNA) where: Base-Base interactions energy: -199.533 where: short stacking energy: -79.543 Base-Backbone interact. energy: 1.019 local terms energy: -119.629956 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 27.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -234.892512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.892512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.511454 (E_RNA) where: Base-Base interactions energy: -166.017 where: short stacking energy: -83.915 Base-Backbone interact. energy: -1.080 local terms energy: -97.414905 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 29.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -491.370422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.370422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.023887 (E_RNA) where: Base-Base interactions energy: -341.802 where: short stacking energy: -151.657 Base-Backbone interact. energy: -0.002 local terms energy: -168.219391 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 18.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -445.828730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.828730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.466175 (E_RNA) where: Base-Base interactions energy: -314.926 where: short stacking energy: -142.069 Base-Backbone interact. energy: 1.477 local terms energy: -148.016911 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 15.637 (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: 81 Temperature: 1.000000 Total energy: -446.820751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.820751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.364967 (E_RNA) where: Base-Base interactions energy: -304.399 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.393 local terms energy: -153.572764 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 11.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -389.156792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.156792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.633486 (E_RNA) where: Base-Base interactions energy: -290.138 where: short stacking energy: -114.473 Base-Backbone interact. energy: 1.062 local terms energy: -123.558189 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 23.477 (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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -420.518973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.518973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.527364 (E_RNA) where: Base-Base interactions energy: -309.802 where: short stacking energy: -121.707 Base-Backbone interact. energy: -0.906 local terms energy: -126.819493 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 17.008 (S_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: 81 Temperature: 1.150000 Total energy: -401.642137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.642137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.951423 (E_RNA) where: Base-Base interactions energy: -292.496 where: short stacking energy: -138.699 Base-Backbone interact. energy: -1.542 local terms energy: -124.913380 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 17.309 (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: 81 Temperature: 1.200000 Total energy: -372.657722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.657722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.200692 (E_RNA) where: Base-Base interactions energy: -260.322 where: short stacking energy: -110.381 Base-Backbone interact. energy: -0.223 local terms energy: -135.656119 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 23.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -288.155343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.155343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.736355 (E_RNA) where: Base-Base interactions energy: -195.181 where: short stacking energy: -90.263 Base-Backbone interact. energy: -0.542 local terms energy: -115.013580 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 22.581 (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: 81 Temperature: 1.300000 Total energy: -331.551269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.551269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.774714 (E_RNA) where: Base-Base interactions energy: -226.489 where: short stacking energy: -95.784 Base-Backbone interact. energy: 2.363 local terms energy: -129.648759 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 22.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -238.568894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.568894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.852857 (E_RNA) where: Base-Base interactions energy: -149.659 where: short stacking energy: -71.823 Base-Backbone interact. energy: 0.353 local terms energy: -110.547355 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 21.284 (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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -487.234054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.234054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293398 (E_RNA) where: Base-Base interactions energy: -339.482 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.244 local terms energy: -167.567804 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 20.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -461.665461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.665461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.590342 (E_RNA) where: Base-Base interactions energy: -319.244 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.003 local terms energy: -159.343469 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 16.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -461.423939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.423939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.566524 (E_RNA) where: Base-Base interactions energy: -325.167 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.002 local terms energy: -150.397717 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 14.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -395.808106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.808106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.397886 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.723 local terms energy: -125.327241 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 18.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -403.961916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.961916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.509721 (E_RNA) where: Base-Base interactions energy: -284.484 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.006 local terms energy: -137.858189 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 17.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -387.975369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.156723 (E_RNA) where: Base-Base interactions energy: -287.651 where: short stacking energy: -116.680 Base-Backbone interact. energy: -0.067 local terms energy: -119.439280 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 19.181 (S_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: 82 Temperature: 1.200000 Total energy: -359.231553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.231553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.134008 (E_RNA) where: Base-Base interactions energy: -262.992 where: short stacking energy: -110.152 Base-Backbone interact. energy: 1.493 local terms energy: -124.634817 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 26.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -338.878384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.878384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.823821 (E_RNA) where: Base-Base interactions energy: -226.171 where: short stacking energy: -101.210 Base-Backbone interact. energy: -0.265 local terms energy: -133.387522 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 20.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -285.965267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.965267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.186358 (E_RNA) where: Base-Base interactions energy: -191.832 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.257 local terms energy: -113.097748 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 19.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -267.239493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.239493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.931658 (E_RNA) where: Base-Base interactions energy: -180.213 where: short stacking energy: -84.888 Base-Backbone interact. energy: 0.283 local terms energy: -114.001148 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 26.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -483.442052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.442052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.837904 (E_RNA) where: Base-Base interactions energy: -344.316 where: short stacking energy: -150.387 Base-Backbone interact. energy: 0.067 local terms energy: -158.588195 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 19.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -464.371631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.371631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.219404 (E_RNA) where: Base-Base interactions energy: -320.229 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.039 local terms energy: -156.951609 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 12.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -463.302442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.302442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.355095 (E_RNA) where: Base-Base interactions energy: -330.370 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.057 local terms energy: -148.927691 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 16.053 (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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -397.268542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.268542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.952678 (E_RNA) where: Base-Base interactions energy: -279.517 where: short stacking energy: -123.245 Base-Backbone interact. energy: 1.153 local terms energy: -139.588027 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 20.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -395.479584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.479584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.051210 (E_RNA) where: Base-Base interactions energy: -279.347 where: short stacking energy: -128.477 Base-Backbone interact. energy: 1.321 local terms energy: -133.025841 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 15.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -368.262269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.262269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.831109 (E_RNA) where: Base-Base interactions energy: -269.980 where: short stacking energy: -108.807 Base-Backbone interact. energy: -2.561 local terms energy: -113.289590 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 17.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -333.223373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.223373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.909988 (E_RNA) where: Base-Base interactions energy: -250.968 where: short stacking energy: -98.430 Base-Backbone interact. energy: -0.389 local terms energy: -107.552735 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 25.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -295.455072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.455072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.031283 (E_RNA) where: Base-Base interactions energy: -201.875 where: short stacking energy: -88.263 Base-Backbone interact. energy: 0.391 local terms energy: -114.546647 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 20.576 (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: 83 Temperature: 1.300000 Total energy: -345.410494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.410494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.476058 (E_RNA) where: Base-Base interactions energy: -238.505 where: short stacking energy: -112.923 Base-Backbone interact. energy: 5.447 local terms energy: -126.418285 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 14.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -259.823065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.823065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.670308 (E_RNA) where: Base-Base interactions energy: -169.305 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.539 local terms energy: -115.826388 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 25.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -478.500839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.500839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.465982 (E_RNA) where: Base-Base interactions energy: -331.181 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.009 local terms energy: -161.276051 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 13.965 (S_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: 84 Temperature: 0.950000 Total energy: -474.799746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.799746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.436122 (E_RNA) where: Base-Base interactions energy: -324.837 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.105 local terms energy: -163.494243 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 13.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -463.222412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.222412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.831181 (E_RNA) where: Base-Base interactions energy: -326.303 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.108 local terms energy: -154.419559 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 17.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -396.359469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.359469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.504500 (E_RNA) where: Base-Base interactions energy: -294.943 where: short stacking energy: -132.867 Base-Backbone interact. energy: -2.437 local terms energy: -128.124221 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 29.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -383.221419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.221419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.307902 (E_RNA) where: Base-Base interactions energy: -267.274 where: short stacking energy: -112.833 Base-Backbone interact. energy: -1.125 local terms energy: -132.909204 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 18.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -415.191191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.191191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.874104 (E_RNA) where: Base-Base interactions energy: -294.748 where: short stacking energy: -121.840 Base-Backbone interact. energy: 0.752 local terms energy: -136.877572 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 15.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -299.341530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.341530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.754380 (E_RNA) where: Base-Base interactions energy: -198.561 where: short stacking energy: -99.541 Base-Backbone interact. energy: -1.056 local terms energy: -122.137840 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 22.413 (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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -282.993978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.993978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.864655 (E_RNA) where: Base-Base interactions energy: -198.829 where: short stacking energy: -91.436 Base-Backbone interact. energy: 4.847 local terms energy: -106.883045 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 17.871 (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: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -323.722773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.722773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.854421 (E_RNA) where: Base-Base interactions energy: -199.649 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.625 local terms energy: -141.580446 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 18.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -270.364201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.364201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.246584 (E_RNA) where: Base-Base interactions energy: -189.192 where: short stacking energy: -85.148 Base-Backbone interact. energy: 3.829 local terms energy: -104.883128 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 19.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -472.893813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.893813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.760454 (E_RNA) where: Base-Base interactions energy: -326.968 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.050 local terms energy: -155.742577 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 9.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -449.316363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.316363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153804 (E_RNA) where: Base-Base interactions energy: -323.114 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.132 local terms energy: -142.604089 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 15.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -449.657203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.657203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.281495 (E_RNA) where: Base-Base interactions energy: -320.210 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.049 local terms energy: -145.022804 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 15.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -398.185558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.185558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.594274 (E_RNA) where: Base-Base interactions energy: -290.491 where: short stacking energy: -112.559 Base-Backbone interact. energy: -1.449 local terms energy: -122.654587 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 16.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -373.008363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.008363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.456682 (E_RNA) where: Base-Base interactions energy: -257.250 where: short stacking energy: -112.628 Base-Backbone interact. energy: -2.412 local terms energy: -131.795128 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 18.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -391.678341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.678341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.924760 (E_RNA) where: Base-Base interactions energy: -273.982 where: short stacking energy: -128.759 Base-Backbone interact. energy: -0.005 local terms energy: -133.937871 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 16.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -330.257933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.257933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.342385 (E_RNA) where: Base-Base interactions energy: -224.675 where: short stacking energy: -92.100 Base-Backbone interact. energy: -2.893 local terms energy: -122.774354 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 20.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -336.716195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.716195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.836019 (E_RNA) where: Base-Base interactions energy: -240.357 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.958 local terms energy: -115.521416 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 20.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -318.256957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.256957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.428369 (E_RNA) where: Base-Base interactions energy: -229.624 where: short stacking energy: -93.756 Base-Backbone interact. energy: -1.331 local terms energy: -109.689060 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 22.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -240.017412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.017412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.409534 (E_RNA) where: Base-Base interactions energy: -170.397 where: short stacking energy: -78.222 Base-Backbone interact. energy: 0.137 local terms energy: -96.149328 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 26.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -465.331679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.331679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.703145 (E_RNA) where: Base-Base interactions energy: -330.446 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.206 local terms energy: -151.051174 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 16.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -471.232259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.232259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.954571 (E_RNA) where: Base-Base interactions energy: -316.704 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.146 local terms energy: -166.105238 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -411.137616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.137616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.285414 (E_RNA) where: Base-Base interactions energy: -274.391 where: short stacking energy: -108.336 Base-Backbone interact. energy: -2.377 local terms energy: -152.517537 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 18.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -442.535606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.535606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.414901 (E_RNA) where: Base-Base interactions energy: -319.901 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.017 local terms energy: -141.496634 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 18.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -388.436184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.436184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.331180 (E_RNA) where: Base-Base interactions energy: -269.993 where: short stacking energy: -132.458 Base-Backbone interact. energy: -0.742 local terms energy: -133.595969 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 15.895 (S_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: 86 Temperature: 1.150000 Total energy: -363.630572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.630572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.070250 (E_RNA) where: Base-Base interactions energy: -238.120 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.515 local terms energy: -143.435714 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 18.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -338.537754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.537754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.943410 (E_RNA) where: Base-Base interactions energy: -229.574 where: short stacking energy: -99.757 Base-Backbone interact. energy: -1.349 local terms energy: -131.020618 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 23.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -314.380204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.380204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.409135 (E_RNA) where: Base-Base interactions energy: -214.609 where: short stacking energy: -91.842 Base-Backbone interact. energy: -0.865 local terms energy: -117.934565 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 19.029 (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: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -313.674352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.674352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.029584 (E_RNA) where: Base-Base interactions energy: -216.117 where: short stacking energy: -87.843 Base-Backbone interact. energy: -1.240 local terms energy: -118.700386 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 20.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -246.848590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.848590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.951259 (E_RNA) where: Base-Base interactions energy: -159.174 where: short stacking energy: -93.591 Base-Backbone interact. energy: -0.590 local terms energy: -107.186804 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 20.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -465.102142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.102142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.798409 (E_RNA) where: Base-Base interactions energy: -323.487 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.030 local terms energy: -158.281533 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 16.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -474.648776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.648776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.377840 (E_RNA) where: Base-Base interactions energy: -327.755 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.010 local terms energy: -161.612445 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 14.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -404.186430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.186430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.107027 (E_RNA) where: Base-Base interactions energy: -286.450 where: short stacking energy: -123.054 Base-Backbone interact. energy: 1.716 local terms energy: -134.289925 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -444.607049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.607049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.744632 (E_RNA) where: Base-Base interactions energy: -298.125 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.593 local terms energy: -161.026535 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 15.138 (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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -404.136205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.136205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.218745 (E_RNA) where: Base-Base interactions energy: -274.839 where: short stacking energy: -119.839 Base-Backbone interact. energy: -0.037 local terms energy: -148.343184 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 19.083 (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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -375.882325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.882325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.145870 (E_RNA) where: Base-Base interactions energy: -275.763 where: short stacking energy: -106.567 Base-Backbone interact. energy: -2.197 local terms energy: -119.186567 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 21.264 (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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -339.057670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.057670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.440989 (E_RNA) where: Base-Base interactions energy: -248.861 where: short stacking energy: -108.702 Base-Backbone interact. energy: 0.569 local terms energy: -114.149012 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 23.383 (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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -296.117871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.117871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.612221 (E_RNA) where: Base-Base interactions energy: -199.060 where: short stacking energy: -101.138 Base-Backbone interact. energy: -1.052 local terms energy: -117.499492 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 21.494 (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: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -307.287778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.287778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.357908 (E_RNA) where: Base-Base interactions energy: -223.504 where: short stacking energy: -105.023 Base-Backbone interact. energy: 1.930 local terms energy: -105.983043 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 20.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -286.014557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.014557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.074127 (E_RNA) where: Base-Base interactions energy: -186.691 where: short stacking energy: -95.569 Base-Backbone interact. energy: -0.898 local terms energy: -118.484768 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 20.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -481.482886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.482886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.127488 (E_RNA) where: Base-Base interactions energy: -337.229 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.001 local terms energy: -156.961240 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 12.645 (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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -456.002333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.002333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.703442 (E_RNA) where: Base-Base interactions energy: -320.127 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.157 local terms energy: -151.419832 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 15.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -432.632127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.632127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.092766 (E_RNA) where: Base-Base interactions energy: -294.571 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.039 local terms energy: -150.963478 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 12.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -388.213035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.213035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.198078 (E_RNA) where: Base-Base interactions energy: -271.396 where: short stacking energy: -101.189 Base-Backbone interact. energy: -1.023 local terms energy: -132.778716 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 16.985 (S_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: -377.011030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.011030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.453979 (E_RNA) where: Base-Base interactions energy: -279.346 where: short stacking energy: -108.768 Base-Backbone interact. energy: 0.386 local terms energy: -121.494041 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 23.443 (S_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: 88 Temperature: 1.150000 Total energy: -406.630278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.630278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.430000 (E_RNA) where: Base-Base interactions energy: -279.716 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.083 local terms energy: -142.631109 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 15.800 (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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -320.692499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.692499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.779772 (E_RNA) where: Base-Base interactions energy: -232.507 where: short stacking energy: -103.305 Base-Backbone interact. energy: 1.300 local terms energy: -111.572931 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 22.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -334.705080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.705080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.507610 (E_RNA) where: Base-Base interactions energy: -235.557 where: short stacking energy: -99.583 Base-Backbone interact. energy: -0.370 local terms energy: -118.580057 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 19.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -317.443967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.443967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.116580 (E_RNA) where: Base-Base interactions energy: -210.728 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.635 local terms energy: -123.140847 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 16.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -308.509418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.509418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.693812 (E_RNA) where: Base-Base interactions energy: -218.723 where: short stacking energy: -106.887 Base-Backbone interact. energy: 2.941 local terms energy: -111.911699 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 19.184 (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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -477.663011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.663011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.904561 (E_RNA) where: Base-Base interactions energy: -325.610 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.170 local terms energy: -164.123765 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 12.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -439.264647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.264647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.629627 (E_RNA) where: Base-Base interactions energy: -298.189 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.153 local terms energy: -155.287712 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 14.365 (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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -452.336854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.336854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.570941 (E_RNA) where: Base-Base interactions energy: -322.455 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.087 local terms energy: -150.028782 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 20.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -406.340267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.340267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.300837 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.601 local terms energy: -145.538371 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 21.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -383.390218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.390218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.234037 (E_RNA) where: Base-Base interactions energy: -275.497 where: short stacking energy: -112.304 Base-Backbone interact. energy: 0.393 local terms energy: -128.130187 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 19.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -386.096939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.096939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.956021 (E_RNA) where: Base-Base interactions energy: -267.436 where: short stacking energy: -122.047 Base-Backbone interact. energy: 3.396 local terms energy: -135.915794 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 13.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -336.849489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.849489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.607083 (E_RNA) where: Base-Base interactions energy: -246.601 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.848 local terms energy: -115.157892 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 25.758 (S_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: 89 Temperature: 1.250000 Total energy: -311.979117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.979117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.520464 (E_RNA) where: Base-Base interactions energy: -220.637 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.745 local terms energy: -110.139023 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 19.541 (S_DIST_RNA) chem. 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: -318.417455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.417455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.943484 (E_RNA) where: Base-Base interactions energy: -230.562 where: short stacking energy: -111.170 Base-Backbone interact. energy: 0.476 local terms energy: -106.857317 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 18.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -291.576556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.576556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.555634 (E_RNA) where: Base-Base interactions energy: -197.170 where: short stacking energy: -99.825 Base-Backbone interact. energy: 2.514 local terms energy: -112.361079 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 14.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -482.931015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.931015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.233507 (E_RNA) where: Base-Base interactions energy: -334.566 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.050 local terms energy: -162.617427 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 14.302 (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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -448.936821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.936821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.175241 (E_RNA) where: Base-Base interactions energy: -320.615 where: short stacking energy: -139.120 Base-Backbone interact. energy: 1.475 local terms energy: -145.035611 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 15.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -422.880096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.880096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.053781 (E_RNA) where: Base-Base interactions energy: -302.411 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.151 local terms energy: -139.490898 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 19.174 (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: 90 Temperature: 1.050000 Total energy: -435.516608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.516608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.590121 (E_RNA) where: Base-Base interactions energy: -304.647 where: short stacking energy: -134.320 Base-Backbone interact. energy: -0.047 local terms energy: -147.896761 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 17.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -407.947814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.947814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.018755 (E_RNA) where: Base-Base interactions energy: -285.423 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.187 local terms energy: -140.408549 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 18.071 (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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -388.040198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.040198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.078897 (E_RNA) where: Base-Base interactions energy: -279.061 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.604 local terms energy: -131.414112 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 23.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -316.399949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.399949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.520685 (E_RNA) where: Base-Base interactions energy: -221.491 where: short stacking energy: -107.290 Base-Backbone interact. energy: 2.139 local terms energy: -119.169166 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 22.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -312.101093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.101093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.109800 (E_RNA) where: Base-Base interactions energy: -222.495 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.754 local terms energy: -114.861333 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 26.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -295.227428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.227428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.342599 (E_RNA) where: Base-Base interactions energy: -198.671 where: short stacking energy: -97.621 Base-Backbone interact. energy: 1.845 local terms energy: -113.516565 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 15.115 (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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -309.148653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.148653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.694377 (E_RNA) where: Base-Base interactions energy: -215.266 where: short stacking energy: -98.895 Base-Backbone interact. energy: -0.618 local terms energy: -113.810998 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 20.546 (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: 91 Temperature: 0.900000 Total energy: -490.254289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.254289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.013581 (E_RNA) where: Base-Base interactions energy: -339.460 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.209 local terms energy: -165.345023 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -439.374969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.374969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.754236 (E_RNA) where: Base-Base interactions energy: -308.866 where: short stacking energy: -126.599 Base-Backbone interact. energy: -0.589 local terms energy: -146.298901 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 16.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -442.780364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.780364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.875494 (E_RNA) where: Base-Base interactions energy: -313.673 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.099 local terms energy: -144.103120 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 15.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -457.584522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.584522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.809845 (E_RNA) where: Base-Base interactions energy: -319.577 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.554 local terms energy: -155.678699 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 18.225 (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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -440.066000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.066000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.736310 (E_RNA) where: Base-Base interactions energy: -304.288 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.164 local terms energy: -152.380387 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 16.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -377.047628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.047628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.945439 (E_RNA) where: Base-Base interactions energy: -267.776 where: short stacking energy: -109.903 Base-Backbone interact. energy: -0.016 local terms energy: -128.153550 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 18.898 (S_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: 91 Temperature: 1.200000 Total energy: -294.162467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.162467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.935629 (E_RNA) where: Base-Base interactions energy: -215.080 where: short stacking energy: -87.600 Base-Backbone interact. energy: 1.326 local terms energy: -104.035002 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 21.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -338.330267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.330267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.021340 (E_RNA) where: Base-Base interactions energy: -245.982 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.626 local terms energy: -117.412997 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 25.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -322.343671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.343671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.588052 (E_RNA) where: Base-Base interactions energy: -231.384 where: short stacking energy: -97.263 Base-Backbone interact. energy: -0.571 local terms energy: -107.633134 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 17.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -300.284974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.284974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.051268 (E_RNA) where: Base-Base interactions energy: -205.875 where: short stacking energy: -98.254 Base-Backbone interact. energy: -0.280 local terms energy: -112.896568 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 18.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -488.431937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.431937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.261661 (E_RNA) where: Base-Base interactions energy: -333.092 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.285 local terms energy: -168.885025 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 13.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -437.051927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.051927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.291137 (E_RNA) where: Base-Base interactions energy: -316.247 where: short stacking energy: -127.138 Base-Backbone interact. energy: 0.895 local terms energy: -140.938251 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 19.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -438.035700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.035700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.313739 (E_RNA) where: Base-Base interactions energy: -294.289 where: short stacking energy: -135.558 Base-Backbone interact. energy: -0.113 local terms energy: -156.911074 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 13.278 (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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -437.801092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.801092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.982377 (E_RNA) where: Base-Base interactions energy: -310.872 where: short stacking energy: -137.025 Base-Backbone interact. energy: -0.130 local terms energy: -145.981275 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 19.181 (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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -440.732302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.732302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.612358 (E_RNA) where: Base-Base interactions energy: -305.183 where: short stacking energy: -134.208 Base-Backbone interact. energy: 0.568 local terms energy: -156.297595 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 19.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -353.711549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.711549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.867361 (E_RNA) where: Base-Base interactions energy: -248.026 where: short stacking energy: -109.014 Base-Backbone interact. energy: 0.494 local terms energy: -131.335551 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 25.156 (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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -325.699677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.699677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.846924 (E_RNA) where: Base-Base interactions energy: -220.051 where: short stacking energy: -97.006 Base-Backbone interact. energy: 0.174 local terms energy: -126.969609 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 21.147 (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: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -273.932597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.932597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.490838 (E_RNA) where: Base-Base interactions energy: -193.843 where: short stacking energy: -77.996 Base-Backbone interact. energy: 0.972 local terms energy: -98.620466 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 17.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -342.490861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.490861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.074995 (E_RNA) where: Base-Base interactions energy: -250.618 where: short stacking energy: -108.498 Base-Backbone interact. energy: 0.622 local terms energy: -116.079205 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 23.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -290.909685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.909685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.278526 (E_RNA) where: Base-Base interactions energy: -197.696 where: short stacking energy: -84.100 Base-Backbone interact. energy: -0.772 local terms energy: -117.810105 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 25.369 (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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -494.092459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.092459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.245482 (E_RNA) where: Base-Base interactions energy: -336.474 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.286 local terms energy: -171.484639 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 14.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -438.562117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.562117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.161748 (E_RNA) where: Base-Base interactions energy: -302.911 where: short stacking energy: -139.898 Base-Backbone interact. energy: -0.521 local terms energy: -159.730208 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 24.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -434.284299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.284299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.658106 (E_RNA) where: Base-Base interactions energy: -302.425 where: short stacking energy: -126.672 Base-Backbone interact. energy: 1.635 local terms energy: -154.867564 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 21.374 (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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -453.033128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.033128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.289530 (E_RNA) where: Base-Base interactions energy: -319.871 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.716 local terms energy: -147.702150 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 15.256 (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: 93 Temperature: 1.100000 Total energy: -419.671517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.671517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.242027 (E_RNA) where: Base-Base interactions energy: -302.243 where: short stacking energy: -130.764 Base-Backbone interact. energy: -0.111 local terms energy: -133.887913 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 16.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -372.206286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.206286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.199883 (E_RNA) where: Base-Base interactions energy: -267.020 where: short stacking energy: -117.247 Base-Backbone interact. energy: -1.778 local terms energy: -125.493736 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 21.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -340.614434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.614434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.185477 (E_RNA) where: Base-Base interactions energy: -230.490 where: short stacking energy: -100.043 Base-Backbone interact. energy: 5.259 local terms energy: -138.955089 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 23.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -335.971542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.971542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.624044 (E_RNA) where: Base-Base interactions energy: -249.284 where: short stacking energy: -104.717 Base-Backbone interact. energy: 2.207 local terms energy: -110.547258 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 21.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -324.441735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.441735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.571461 (E_RNA) where: Base-Base interactions energy: -237.770 where: short stacking energy: -103.437 Base-Backbone interact. energy: 0.568 local terms energy: -109.369980 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 22.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -309.581963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.581963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.810638 (E_RNA) where: Base-Base interactions energy: -198.097 where: short stacking energy: -82.205 Base-Backbone interact. energy: -0.919 local terms energy: -129.795289 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 19.229 (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: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -493.273353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.273353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.572282 (E_RNA) where: Base-Base interactions energy: -337.182 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.003 local terms energy: -171.387202 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 15.299 (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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -444.868389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.868389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.982593 (E_RNA) where: Base-Base interactions energy: -302.581 where: short stacking energy: -131.166 Base-Backbone interact. energy: -0.406 local terms energy: -164.995066 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 23.114 (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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -459.842054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.842054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.627014 (E_RNA) where: Base-Base interactions energy: -320.583 where: short stacking energy: -147.302 Base-Backbone interact. energy: 0.287 local terms energy: -156.330633 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 16.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -421.319579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.319579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.989808 (E_RNA) where: Base-Base interactions energy: -318.680 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.285 local terms energy: -123.024957 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 20.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -424.770558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.770558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.983648 (E_RNA) where: Base-Base interactions energy: -290.812 where: short stacking energy: -139.178 Base-Backbone interact. energy: -0.007 local terms energy: -147.164798 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 13.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -357.871768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.871768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.409776 (E_RNA) where: Base-Base interactions energy: -244.409 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.303 local terms energy: -139.088721 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 24.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -325.923685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.923685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.483070 (E_RNA) where: Base-Base interactions energy: -226.648 where: short stacking energy: -100.643 Base-Backbone interact. energy: 1.299 local terms energy: -120.133499 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 19.559 (S_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: 94 Temperature: 1.250000 Total energy: -307.426076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.426076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.986016 (E_RNA) where: Base-Base interactions energy: -216.233 where: short stacking energy: -87.994 Base-Backbone interact. energy: -0.270 local terms energy: -110.482344 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 19.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -309.719444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.719444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.966597 (E_RNA) where: Base-Base interactions energy: -212.703 where: short stacking energy: -96.065 Base-Backbone interact. energy: 1.235 local terms energy: -115.498231 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 17.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -297.190600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.190600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.266462 (E_RNA) where: Base-Base interactions energy: -196.043 where: short stacking energy: -84.154 Base-Backbone interact. energy: -1.021 local terms energy: -120.202061 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 20.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -486.109674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.109674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.516796 (E_RNA) where: Base-Base interactions energy: -340.805 where: short stacking energy: -160.691 Base-Backbone interact. energy: 0.033 local terms energy: -158.042093 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 12.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -477.630828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.630828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.124012 (E_RNA) where: Base-Base interactions energy: -338.619 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.174 local terms energy: -152.331372 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -433.437587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.437587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.617650 (E_RNA) where: Base-Base interactions energy: -309.467 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.162 local terms energy: -142.988476 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 19.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -440.080538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.080538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.467474 (E_RNA) where: Base-Base interactions energy: -317.613 where: short stacking energy: -139.113 Base-Backbone interact. energy: -0.293 local terms energy: -139.561746 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 17.387 (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: 95 Temperature: 1.100000 Total energy: -390.651703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.651703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.231601 (E_RNA) where: Base-Base interactions energy: -272.786 where: short stacking energy: -102.358 Base-Backbone interact. energy: -1.061 local terms energy: -138.385341 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 21.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -365.450480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.450480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.186015 (E_RNA) where: Base-Base interactions energy: -263.034 where: short stacking energy: -111.138 Base-Backbone interact. energy: -2.835 local terms energy: -120.316825 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 20.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -300.194510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.194510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.177663 (E_RNA) where: Base-Base interactions energy: -211.044 where: short stacking energy: -107.117 Base-Backbone interact. energy: 2.147 local terms energy: -112.279813 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 20.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -360.813347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.813347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.075657 (E_RNA) where: Base-Base interactions energy: -250.670 where: short stacking energy: -105.134 Base-Backbone interact. energy: -0.209 local terms energy: -130.196430 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 20.262 (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: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -316.433736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.433736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.017230 (E_RNA) where: Base-Base interactions energy: -218.210 where: short stacking energy: -100.647 Base-Backbone interact. energy: 1.996 local terms energy: -127.802741 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 27.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -303.079498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.079498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.222700 (E_RNA) where: Base-Base interactions energy: -212.197 where: short stacking energy: -99.268 Base-Backbone interact. energy: 0.420 local terms energy: -119.116239 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 27.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -495.757115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.757115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.187804 (E_RNA) where: Base-Base interactions energy: -338.701 where: short stacking energy: -163.082 Base-Backbone interact. energy: 0.142 local terms energy: -170.630770 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 13.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -468.064649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.064649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407820 (E_RNA) where: Base-Base interactions energy: -340.410 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.157 local terms energy: -144.840862 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 17.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -453.619674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.619674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.410472 (E_RNA) where: Base-Base interactions energy: -318.205 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.482 local terms energy: -152.723363 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 17.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -432.475314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.475314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.112882 (E_RNA) where: Base-Base interactions energy: -301.307 where: short stacking energy: -130.446 Base-Backbone interact. energy: -0.157 local terms energy: -152.649629 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 21.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -394.206909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.206909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.402094 (E_RNA) where: Base-Base interactions energy: -275.292 where: short stacking energy: -111.493 Base-Backbone interact. energy: -1.226 local terms energy: -134.883663 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 17.195 (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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -399.409290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.409290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.587903 (E_RNA) where: Base-Base interactions energy: -288.242 where: short stacking energy: -124.196 Base-Backbone interact. energy: 2.195 local terms energy: -127.675095 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 14.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -356.327555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.327555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.665259 (E_RNA) where: Base-Base interactions energy: -254.403 where: short stacking energy: -104.487 Base-Backbone interact. energy: -1.912 local terms energy: -120.578456 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 20.338 (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: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -336.786925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.786925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.128528 (E_RNA) where: Base-Base interactions energy: -231.960 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.303 local terms energy: -125.865701 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 21.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -333.885033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.885033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.246330 (E_RNA) where: Base-Base interactions energy: -232.643 where: short stacking energy: -98.317 Base-Backbone interact. energy: -1.392 local terms energy: -116.211207 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 16.361 (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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -285.140469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.140469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.671362 (E_RNA) where: Base-Base interactions energy: -200.635 where: short stacking energy: -81.182 Base-Backbone interact. energy: 0.998 local terms energy: -115.034158 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 29.531 (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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -498.625853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.625853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.864190 (E_RNA) where: Base-Base interactions energy: -343.179 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.173 local terms energy: -168.512324 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -467.850563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.850563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.253979 (E_RNA) where: Base-Base interactions energy: -323.320 where: short stacking energy: -144.021 Base-Backbone interact. energy: 0.462 local terms energy: -164.396462 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 19.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -464.092641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.092641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.699967 (E_RNA) where: Base-Base interactions energy: -332.780 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.096 local terms energy: -149.823620 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 18.607 (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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -413.814534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.814534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.988938 (E_RNA) where: Base-Base interactions energy: -287.867 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.069 local terms energy: -142.053126 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 16.174 (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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -401.186120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.186120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.752002 (E_RNA) where: Base-Base interactions energy: -288.765 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.648 local terms energy: -136.338260 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 24.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -415.016958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.016958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.274578 (E_RNA) where: Base-Base interactions energy: -295.185 where: short stacking energy: -127.114 Base-Backbone interact. energy: -1.179 local terms energy: -133.910553 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 15.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -365.785252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.785252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.443966 (E_RNA) where: Base-Base interactions energy: -267.860 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.212 local terms energy: -121.371999 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 23.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -337.851797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.851797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.906382 (E_RNA) where: Base-Base interactions energy: -233.152 where: short stacking energy: -93.538 Base-Backbone interact. energy: -1.263 local terms energy: -123.490890 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 20.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -304.601173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.601173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.015570 (E_RNA) where: Base-Base interactions energy: -221.071 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.292 local terms energy: -103.652387 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 20.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -273.808330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.808330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.812270 (E_RNA) where: Base-Base interactions energy: -190.368 where: short stacking energy: -80.716 Base-Backbone interact. energy: 1.114 local terms energy: -113.558525 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 29.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -488.255315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.255315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.096903 (E_RNA) where: Base-Base interactions energy: -340.159 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.002 local terms energy: -163.002299 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 14.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -466.418124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.418124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.047181 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.149 local terms energy: -156.238357 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 17.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -461.344876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.344876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.992407 (E_RNA) where: Base-Base interactions energy: -322.887 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.042 local terms energy: -155.063757 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 16.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -437.617598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.617598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.771324 (E_RNA) where: Base-Base interactions energy: -310.265 where: short stacking energy: -139.976 Base-Backbone interact. energy: 0.384 local terms energy: -149.889996 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 22.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -397.967055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.967055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.456274 (E_RNA) where: Base-Base interactions energy: -284.678 where: short stacking energy: -118.243 Base-Backbone interact. energy: -0.882 local terms energy: -127.896586 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 15.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -386.979722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.979722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.690970 (E_RNA) where: Base-Base interactions energy: -272.565 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.980 local terms energy: -135.145450 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 21.711 (S_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: 98 Temperature: 1.200000 Total energy: -349.208409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.208409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.660535 (E_RNA) where: Base-Base interactions energy: -246.024 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.596 local terms energy: -121.039944 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 18.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -355.359496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.359496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.374338 (E_RNA) where: Base-Base interactions energy: -242.652 where: short stacking energy: -96.321 Base-Backbone interact. energy: -1.120 local terms energy: -131.602345 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 20.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -332.056646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.056646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.757864 (E_RNA) where: Base-Base interactions energy: -238.027 where: short stacking energy: -113.478 Base-Backbone interact. energy: -0.356 local terms energy: -111.374636 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 17.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -272.669345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.669345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.975371 (E_RNA) where: Base-Base interactions energy: -193.248 where: short stacking energy: -87.935 Base-Backbone interact. energy: -0.446 local terms energy: -109.280581 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 30.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -487.162144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.162144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.421134 (E_RNA) where: Base-Base interactions energy: -335.186 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.723 local terms energy: -165.512355 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 14.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -473.621501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.621501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.114603 (E_RNA) where: Base-Base interactions energy: -331.479 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.009 local terms energy: -155.625897 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -456.334491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.334491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.499843 (E_RNA) where: Base-Base interactions energy: -313.422 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.446 local terms energy: -159.631748 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 17.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -449.537590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.537590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.400820 (E_RNA) where: Base-Base interactions energy: -312.622 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.228 local terms energy: -155.551632 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 18.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -425.755852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.755852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.011129 (E_RNA) where: Base-Base interactions energy: -286.976 where: short stacking energy: -127.932 Base-Backbone interact. energy: 0.464 local terms energy: -150.499722 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -381.959841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.959841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.731558 (E_RNA) where: Base-Base interactions energy: -258.301 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.413 local terms energy: -143.017675 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 19.772 (S_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: -377.887379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.887379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.225781 (E_RNA) where: Base-Base interactions energy: -265.349 where: short stacking energy: -116.063 Base-Backbone interact. energy: -1.025 local terms energy: -130.851801 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 19.338 (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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -334.833739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.833739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.338908 (E_RNA) where: Base-Base interactions energy: -235.830 where: short stacking energy: -101.221 Base-Backbone interact. energy: -0.414 local terms energy: -121.094639 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 22.505 (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: 99 Temperature: 1.300000 Total energy: -286.647412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.647412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.587105 (E_RNA) where: Base-Base interactions energy: -205.096 where: short stacking energy: -92.104 Base-Backbone interact. energy: 1.166 local terms energy: -105.656447 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 22.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -266.109155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.109155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.165979 (E_RNA) where: Base-Base interactions energy: -185.132 where: short stacking energy: -92.227 Base-Backbone interact. energy: 0.323 local terms energy: -101.357462 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 20.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -496.606565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.606565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.850076 (E_RNA) where: Base-Base interactions energy: -339.290 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.011 local terms energy: -169.548357 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 12.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -477.885345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.885345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.343305 (E_RNA) where: Base-Base interactions energy: -329.465 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.004 local terms energy: -162.874566 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 14.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -455.021007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.021007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.022145 (E_RNA) where: Base-Base interactions energy: -324.077 where: short stacking energy: -140.091 Base-Backbone interact. energy: -0.123 local terms energy: -147.821815 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 17.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -442.435273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.435273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.551188 (E_RNA) where: Base-Base interactions energy: -309.689 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.733 local terms energy: -153.129058 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 21.116 (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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -388.297333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.297333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.970274 (E_RNA) where: Base-Base interactions energy: -269.902 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.523 local terms energy: -134.545114 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 16.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -396.894225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.894225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.177234 (E_RNA) where: Base-Base interactions energy: -280.802 where: short stacking energy: -124.679 Base-Backbone interact. energy: -1.119 local terms energy: -134.309169 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 19.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -359.460306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.460306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.613680 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -115.157 Base-Backbone interact. energy: -1.438 local terms energy: -127.883341 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 17.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -322.036327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.036327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.018679 (E_RNA) where: Base-Base interactions energy: -213.222 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.340 local terms energy: -134.787654 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 25.982 (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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -275.881092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.881092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.368321 (E_RNA) where: Base-Base interactions energy: -179.130 where: short stacking energy: -74.827 Base-Backbone interact. energy: -0.142 local terms energy: -123.096653 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 26.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -258.838724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.838724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.164393 (E_RNA) where: Base-Base interactions energy: -187.103 where: short stacking energy: -77.628 Base-Backbone interact. energy: -0.171 local terms energy: -96.890071 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 25.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -498.939101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.939101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.686556 (E_RNA) where: Base-Base interactions energy: -336.797 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.002 local terms energy: -174.384098 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 11.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -487.653770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.653770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.779175 (E_RNA) where: Base-Base interactions energy: -339.674 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.019 local terms energy: -162.086134 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 14.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -453.510997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.510997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.806700 (E_RNA) where: Base-Base interactions energy: -322.581 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.114 local terms energy: -150.111142 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 19.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -439.716692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.716692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.740143 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.077 local terms energy: -152.505651 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 21.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -385.278599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.703355 (E_RNA) where: Base-Base interactions energy: -273.177 where: short stacking energy: -116.802 Base-Backbone interact. energy: -1.831 local terms energy: -126.695823 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 16.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -395.748592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.748592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.601549 (E_RNA) where: Base-Base interactions energy: -272.865 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.622 local terms energy: -140.114683 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 17.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -377.853838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.853838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.588023 (E_RNA) where: Base-Base interactions energy: -270.383 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.742 local terms energy: -121.463025 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 14.734 (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: 101 Temperature: 1.250000 Total energy: -325.225588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.225588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.384478 (E_RNA) where: Base-Base interactions energy: -240.522 where: short stacking energy: -106.401 Base-Backbone interact. energy: -1.405 local terms energy: -109.457896 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 26.159 (S_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: 101 Temperature: 1.300000 Total energy: -263.615656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.615656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.891885 (E_RNA) where: Base-Base interactions energy: -156.301 where: short stacking energy: -59.003 Base-Backbone interact. energy: 0.303 local terms energy: -128.894265 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 21.276 (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: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -241.251751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.251751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.916127 (E_RNA) where: Base-Base interactions energy: -159.126 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.751 local terms energy: -104.038527 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 22.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -490.573155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.573155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064409 (E_RNA) where: Base-Base interactions energy: -336.977 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.002 local terms energy: -167.084713 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 13.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -480.198008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.198008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.357944 (E_RNA) where: Base-Base interactions energy: -339.730 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.005 local terms energy: -153.732352 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 12.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -453.734338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.734338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.717063 (E_RNA) where: Base-Base interactions energy: -329.467 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.002 local terms energy: -144.248607 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 19.983 (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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -439.683564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.683564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.357982 (E_RNA) where: Base-Base interactions energy: -319.456 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.014 local terms energy: -135.888600 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 15.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -383.862565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.862565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.551278 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -123.062 Base-Backbone interact. energy: 0.231 local terms energy: -135.281480 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 17.689 (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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -369.679761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.679761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.032573 (E_RNA) where: Base-Base interactions energy: -254.791 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.470 local terms energy: -132.771614 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 18.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -386.391183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.391183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.852458 (E_RNA) where: Base-Base interactions energy: -274.508 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.845 local terms energy: -129.499046 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 18.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -357.861214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.861214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.190292 (E_RNA) where: Base-Base interactions energy: -242.309 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.524 local terms energy: -129.356522 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 14.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -277.690948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.690948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.483513 (E_RNA) where: Base-Base interactions energy: -179.179 where: short stacking energy: -91.635 Base-Backbone interact. energy: 0.309 local terms energy: -119.613306 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 20.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -212.539372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.539372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.645309 (E_RNA) where: Base-Base interactions energy: -162.335 where: short stacking energy: -70.064 Base-Backbone interact. energy: -0.723 local terms energy: -77.587589 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 28.106 (S_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: 103 Temperature: 0.900000 Total energy: -486.941212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.941212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027290 (E_RNA) where: Base-Base interactions energy: -337.448 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.006 local terms energy: -162.573474 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 13.086 (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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -462.134705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.134705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.676149 (E_RNA) where: Base-Base interactions energy: -323.005 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.310 local terms energy: -159.361697 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 20.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -459.349778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.349778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.894645 (E_RNA) where: Base-Base interactions energy: -314.633 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.220 local terms energy: -159.550351 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -418.720880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.720880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.168611 (E_RNA) where: Base-Base interactions energy: -294.388 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.205 local terms energy: -138.575240 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 14.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -416.945963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.945963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.761463 (E_RNA) where: Base-Base interactions energy: -299.537 where: short stacking energy: -120.113 Base-Backbone interact. energy: -0.605 local terms energy: -135.619368 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 18.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -371.440011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.440011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.815775 (E_RNA) where: Base-Base interactions energy: -275.562 where: short stacking energy: -101.495 Base-Backbone interact. energy: 2.467 local terms energy: -117.721664 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 19.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -337.297353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.297353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.294874 (E_RNA) where: Base-Base interactions energy: -220.243 where: short stacking energy: -108.116 Base-Backbone interact. energy: -0.703 local terms energy: -134.348256 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 17.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -316.927775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.927775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.692270 (E_RNA) where: Base-Base interactions energy: -228.484 where: short stacking energy: -95.169 Base-Backbone interact. energy: -0.314 local terms energy: -113.893917 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 25.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -269.190556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.190556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.235750 (E_RNA) where: Base-Base interactions energy: -183.127 where: short stacking energy: -84.805 Base-Backbone interact. energy: -0.714 local terms energy: -105.395478 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 20.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -219.483297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.483297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.860497 (E_RNA) where: Base-Base interactions energy: -155.395 where: short stacking energy: -61.371 Base-Backbone interact. energy: 0.324 local terms energy: -90.538199 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 25.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -489.995534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.995534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.845165 (E_RNA) where: Base-Base interactions energy: -337.490 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.157 local terms energy: -167.197772 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 14.850 (S_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: 104 Temperature: 0.950000 Total energy: -469.758893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.758893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.928101 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -141.606 Base-Backbone interact. energy: -0.031 local terms energy: -154.098658 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 21.169 (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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -471.427580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.427580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.712564 (E_RNA) where: Base-Base interactions energy: -319.913 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.041 local terms energy: -165.758592 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 14.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -429.541222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.541222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.744239 (E_RNA) where: Base-Base interactions energy: -287.640 where: short stacking energy: -136.796 Base-Backbone interact. energy: -0.091 local terms energy: -155.013126 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 13.203 (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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -388.318269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.318269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.961066 (E_RNA) where: Base-Base interactions energy: -261.751 where: short stacking energy: -115.989 Base-Backbone interact. energy: 1.107 local terms energy: -144.339597 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 16.643 (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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -395.631388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.631388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.230851 (E_RNA) where: Base-Base interactions energy: -281.215 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.733 local terms energy: -131.283461 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 17.599 (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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -322.535668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.535668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.651812 (E_RNA) where: Base-Base interactions energy: -230.492 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.143 local terms energy: -111.016670 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 19.116 (S_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: 104 Temperature: 1.250000 Total energy: -312.352808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.352808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.001716 (E_RNA) where: Base-Base interactions energy: -214.407 where: short stacking energy: -84.699 Base-Backbone interact. energy: -1.415 local terms energy: -118.268152 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 21.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -312.244573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.244573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.640154 (E_RNA) where: Base-Base interactions energy: -218.198 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.400 local terms energy: -116.042519 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 22.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -198.720874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.720874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.867500 (E_RNA) where: Base-Base interactions energy: -128.796 where: short stacking energy: -46.156 Base-Backbone interact. energy: -0.351 local terms energy: -98.050236 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 27.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -478.829731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.829731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.373644 (E_RNA) where: Base-Base interactions energy: -343.180 where: short stacking energy: -144.336 Base-Backbone interact. energy: -0.285 local terms energy: -150.909303 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 15.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -468.296567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.296567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.557175 (E_RNA) where: Base-Base interactions energy: -321.676 where: short stacking energy: -141.077 Base-Backbone interact. energy: -0.009 local terms energy: -160.871977 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 14.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -466.361059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.361059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.497586 (E_RNA) where: Base-Base interactions energy: -329.753 where: short stacking energy: -157.236 Base-Backbone interact. energy: 1.720 local terms energy: -154.465388 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 16.137 (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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -442.278826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.278826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.700066 (E_RNA) where: Base-Base interactions energy: -296.381 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.110 local terms energy: -158.208930 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 12.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -385.941070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.941070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.660550 (E_RNA) where: Base-Base interactions energy: -264.020 where: short stacking energy: -106.139 Base-Backbone interact. energy: -0.175 local terms energy: -142.603112 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 20.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -386.053062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.053062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.591098 (E_RNA) where: Base-Base interactions energy: -267.341 where: short stacking energy: -127.857 Base-Backbone interact. energy: 2.387 local terms energy: -134.637340 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 13.538 (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: 105 Temperature: 1.200000 Total energy: -322.371520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.371520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.046061 (E_RNA) where: Base-Base interactions energy: -218.583 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.884 local terms energy: -132.578930 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 29.675 (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: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -295.683975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.683975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.624974 (E_RNA) where: Base-Base interactions energy: -198.689 where: short stacking energy: -75.542 Base-Backbone interact. energy: -0.959 local terms energy: -119.976618 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 23.941 (S_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: 105 Temperature: 1.300000 Total energy: -301.348618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.348618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.011991 (E_RNA) where: Base-Base interactions energy: -217.202 where: short stacking energy: -80.950 Base-Backbone interact. energy: -0.436 local terms energy: -101.423051 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 17.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -219.252524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.252524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.828159 (E_RNA) where: Base-Base interactions energy: -135.725 where: short stacking energy: -47.466 Base-Backbone interact. energy: -2.198 local terms energy: -101.905441 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 20.576 (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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -492.966345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.976915 (E_RNA) where: Base-Base interactions energy: -340.917 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.001 local terms energy: -168.059149 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 16.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -472.112670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.112670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.110012 (E_RNA) where: Base-Base interactions energy: -324.967 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.634 local terms energy: -160.509378 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 13.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -465.160668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.160668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.459092 (E_RNA) where: Base-Base interactions energy: -327.640 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.019 local terms energy: -150.799939 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 13.298 (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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -452.775600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.775600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.972657 (E_RNA) where: Base-Base interactions energy: -316.347 where: short stacking energy: -137.736 Base-Backbone interact. energy: -1.027 local terms energy: -154.597891 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 19.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -390.352999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.352999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.443831 (E_RNA) where: Base-Base interactions energy: -273.274 where: short stacking energy: -121.088 Base-Backbone interact. energy: 0.495 local terms energy: -138.664257 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 21.091 (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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -369.725450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.725450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.778299 (E_RNA) where: Base-Base interactions energy: -252.884 where: short stacking energy: -106.590 Base-Backbone interact. energy: -1.371 local terms energy: -133.522825 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 18.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -325.132377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.132377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.896607 (E_RNA) where: Base-Base interactions energy: -236.878 where: short stacking energy: -101.167 Base-Backbone interact. energy: -0.312 local terms energy: -111.706883 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 23.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -331.875021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.875021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.631147 (E_RNA) where: Base-Base interactions energy: -222.367 where: short stacking energy: -98.688 Base-Backbone interact. energy: -0.813 local terms energy: -130.451234 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 21.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -305.576501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.576501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.938824 (E_RNA) where: Base-Base interactions energy: -224.249 where: short stacking energy: -97.330 Base-Backbone interact. energy: 0.218 local terms energy: -102.143421 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -248.000732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.000732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.186764 (E_RNA) where: Base-Base interactions energy: -174.881 where: short stacking energy: -64.284 Base-Backbone interact. energy: 0.114 local terms energy: -92.420101 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 19.186 (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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -493.039814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.039814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.205989 (E_RNA) where: Base-Base interactions energy: -344.950 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.002 local terms energy: -162.370073 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 14.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -461.417044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.417044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.721782 (E_RNA) where: Base-Base interactions energy: -321.360 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.083 local terms energy: -158.278714 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 18.305 (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: 107 Temperature: 1.000000 Total energy: -478.513068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.513068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.277304 (E_RNA) where: Base-Base interactions energy: -335.466 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.025 local terms energy: -154.786400 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 11.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -418.952445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.952445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.840178 (E_RNA) where: Base-Base interactions energy: -299.326 where: short stacking energy: -119.134 Base-Backbone interact. energy: -0.302 local terms energy: -135.212821 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 15.888 (S_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: 107 Temperature: 1.100000 Total energy: -449.510399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.510399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.276405 (E_RNA) where: Base-Base interactions energy: -308.780 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.283 local terms energy: -158.766168 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 17.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -379.054965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.054965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.858144 (E_RNA) where: Base-Base interactions energy: -267.423 where: short stacking energy: -115.797 Base-Backbone interact. energy: 0.075 local terms energy: -132.774128 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 18.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -325.368160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.368160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.290833 (E_RNA) where: Base-Base interactions energy: -234.305 where: short stacking energy: -98.499 Base-Backbone interact. energy: -0.470 local terms energy: -113.515642 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 22.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -347.644679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.644679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.696468 (E_RNA) where: Base-Base interactions energy: -241.585 where: short stacking energy: -110.779 Base-Backbone interact. energy: -0.240 local terms energy: -129.871793 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 24.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -309.887099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.887099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.180476 (E_RNA) where: Base-Base interactions energy: -198.173 where: short stacking energy: -88.564 Base-Backbone interact. energy: -1.151 local terms energy: -125.856618 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 15.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -246.479384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.479384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.206665 (E_RNA) where: Base-Base interactions energy: -172.600 where: short stacking energy: -70.941 Base-Backbone interact. energy: 0.192 local terms energy: -92.798185 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 18.727 (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: 108 Temperature: 0.900000 Total energy: -481.895464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.895464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.111421 (E_RNA) where: Base-Base interactions energy: -336.304 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.019 local terms energy: -157.831050 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 11.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -448.288320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.288320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.372199 (E_RNA) where: Base-Base interactions energy: -304.909 where: short stacking energy: -144.915 Base-Backbone interact. energy: -0.002 local terms energy: -159.461535 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 16.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -466.908382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.908382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.172375 (E_RNA) where: Base-Base interactions energy: -329.986 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.153 local terms energy: -151.034147 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 14.264 (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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -401.556462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.556462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.373781 (E_RNA) where: Base-Base interactions energy: -274.800 where: short stacking energy: -125.107 Base-Backbone interact. energy: -0.012 local terms energy: -146.561142 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 19.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -437.257208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.257208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.154885 (E_RNA) where: Base-Base interactions energy: -312.090 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.001 local terms energy: -142.351610 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 14.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -374.780160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.780160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.879832 (E_RNA) where: Base-Base interactions energy: -266.789 where: short stacking energy: -118.527 Base-Backbone interact. energy: 1.084 local terms energy: -133.174315 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 24.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -340.789280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.789280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.937825 (E_RNA) where: Base-Base interactions energy: -237.466 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.048 local terms energy: -125.424442 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 22.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -313.107784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.107784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.653787 (E_RNA) where: Base-Base interactions energy: -222.393 where: short stacking energy: -92.450 Base-Backbone interact. energy: -0.209 local terms energy: -112.051912 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 21.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -279.790366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.790366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.816820 (E_RNA) where: Base-Base interactions energy: -203.621 where: short stacking energy: -87.943 Base-Backbone interact. energy: -1.753 local terms energy: -100.442211 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 26.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -286.214701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.214701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.440472 (E_RNA) where: Base-Base interactions energy: -191.690 where: short stacking energy: -94.221 Base-Backbone interact. energy: 0.197 local terms energy: -121.947966 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 27.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -484.998231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.998231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.138834 (E_RNA) where: Base-Base interactions energy: -337.092 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.001 local terms energy: -159.367414 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 11.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -478.665630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.665630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.763076 (E_RNA) where: Base-Base interactions energy: -334.540 where: short stacking energy: -149.795 Base-Backbone interact. energy: -0.018 local terms energy: -158.205040 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 14.097 (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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -440.377612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.377612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.118127 (E_RNA) where: Base-Base interactions energy: -306.030 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.002 local terms energy: -148.085470 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -458.068546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.068546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.641267 (E_RNA) where: Base-Base interactions energy: -333.180 where: short stacking energy: -146.139 Base-Backbone interact. energy: 0.026 local terms energy: -142.488033 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 17.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -394.030889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.030889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.122371 (E_RNA) where: Base-Base interactions energy: -284.131 where: short stacking energy: -110.919 Base-Backbone interact. energy: 5.309 local terms energy: -135.300772 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 20.091 (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: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -381.641440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.641440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.491269 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -115.306 Base-Backbone interact. energy: 0.221 local terms energy: -134.473904 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 18.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -337.195872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.195872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.209192 (E_RNA) where: Base-Base interactions energy: -254.286 where: short stacking energy: -103.245 Base-Backbone interact. energy: 1.613 local terms energy: -107.536100 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 23.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -296.321932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.321932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.752381 (E_RNA) where: Base-Base interactions energy: -194.958 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.174 local terms energy: -121.619890 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 20.430 (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: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -324.507055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.507055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.993319 (E_RNA) where: Base-Base interactions energy: -244.408 where: short stacking energy: -111.439 Base-Backbone interact. energy: -0.013 local terms energy: -104.571915 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 24.486 (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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -222.038986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.038986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.059270 (E_RNA) where: Base-Base interactions energy: -152.559 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.780 local terms energy: -104.720653 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 36.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -479.702691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.702691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836722 (E_RNA) where: Base-Base interactions energy: -325.082 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.447 local terms energy: -166.308202 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -472.055231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.055231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.918044 (E_RNA) where: Base-Base interactions energy: -337.709 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.141 local terms energy: -149.068020 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 14.863 (S_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: 110 Temperature: 1.000000 Total energy: -461.073874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.073874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.932243 (E_RNA) where: Base-Base interactions energy: -328.432 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.096 local terms energy: -149.734436 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 16.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -430.950241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.950241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.762216 (E_RNA) where: Base-Base interactions energy: -296.850 where: short stacking energy: -133.969 Base-Backbone interact. energy: -0.038 local terms energy: -150.874818 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 16.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -360.558466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.558466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.914815 (E_RNA) where: Base-Base interactions energy: -246.559 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.681 local terms energy: -135.757074 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 22.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -385.367815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.367815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.246857 (E_RNA) where: Base-Base interactions energy: -280.888 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.809 local terms energy: -127.549528 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 23.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -332.698409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.698409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.045489 (E_RNA) where: Base-Base interactions energy: -215.210 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.461 local terms energy: -136.374095 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 19.347 (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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -269.802978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.802978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.133486 (E_RNA) where: Base-Base interactions energy: -186.300 where: short stacking energy: -85.973 Base-Backbone interact. energy: 0.389 local terms energy: -106.222688 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 22.331 (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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -294.456828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.456828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.203184 (E_RNA) where: Base-Base interactions energy: -222.476 where: short stacking energy: -99.690 Base-Backbone interact. energy: -1.040 local terms energy: -101.686964 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 30.746 (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: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -167.359425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.359425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.073921 (E_RNA) where: Base-Base interactions energy: -117.616 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.508 local terms energy: -70.949770 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 21.714 (S_DIST_RNA) chem. 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: -485.879847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.879847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.416196 (E_RNA) where: Base-Base interactions energy: -329.541 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.042 local terms energy: -169.833396 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 13.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -474.106515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.106515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908461 (E_RNA) where: Base-Base interactions energy: -336.738 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.208 local terms energy: -154.963161 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 17.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -471.493696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.493696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.913722 (E_RNA) where: Base-Base interactions energy: -336.782 where: short stacking energy: -143.952 Base-Backbone interact. energy: -0.024 local terms energy: -151.107213 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 16.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -441.719972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.719972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.903938 (E_RNA) where: Base-Base interactions energy: -311.510 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.094 local terms energy: -144.299820 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 14.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -390.935031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.935031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.834033 (E_RNA) where: Base-Base interactions energy: -272.874 where: short stacking energy: -115.154 Base-Backbone interact. energy: -1.076 local terms energy: -138.883171 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 21.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -368.166893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.166893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.468185 (E_RNA) where: Base-Base interactions energy: -268.113 where: short stacking energy: -100.759 Base-Backbone interact. energy: 4.064 local terms energy: -123.420000 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 19.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -329.289633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.289633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.645765 (E_RNA) where: Base-Base interactions energy: -232.797 where: short stacking energy: -96.147 Base-Backbone interact. energy: 0.128 local terms energy: -118.976830 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 22.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -315.448564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.448564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.613567 (E_RNA) where: Base-Base interactions energy: -220.662 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.445 local terms energy: -114.506673 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 20.165 (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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -282.983705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.983705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.478658 (E_RNA) where: Base-Base interactions energy: -195.006 where: short stacking energy: -86.563 Base-Backbone interact. energy: 2.745 local terms energy: -115.217405 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 24.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -162.985399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.985399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.603208 (E_RNA) where: Base-Base interactions energy: -106.165 where: short stacking energy: -36.493 Base-Backbone interact. energy: 0.226 local terms energy: -88.663841 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 31.618 (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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -476.659462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.659462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.928284 (E_RNA) where: Base-Base interactions energy: -335.586 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.002 local terms energy: -158.696537 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 15.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -460.221386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.221386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.135822 (E_RNA) where: Base-Base interactions energy: -318.860 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.003 local terms energy: -158.273517 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 16.914 (S_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: -454.280116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.280116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.521372 (E_RNA) where: Base-Base interactions energy: -323.317 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.196 local terms energy: -145.008687 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 14.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -437.180196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.180196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.964936 (E_RNA) where: Base-Base interactions energy: -301.175 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.004 local terms energy: -149.770477 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 12.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -399.577435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.577435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.558510 (E_RNA) where: Base-Base interactions energy: -287.373 where: short stacking energy: -111.348 Base-Backbone interact. energy: 2.415 local terms energy: -133.600594 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 18.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -389.435927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.435927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.399712 (E_RNA) where: Base-Base interactions energy: -280.532 where: short stacking energy: -117.513 Base-Backbone interact. energy: -1.092 local terms energy: -128.776222 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 20.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -345.048360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.048360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.254311 (E_RNA) where: Base-Base interactions energy: -261.589 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.183 local terms energy: -109.482472 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 26.206 (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: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -314.334514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.334514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.969164 (E_RNA) where: Base-Base interactions energy: -212.378 where: short stacking energy: -96.235 Base-Backbone interact. energy: -0.598 local terms energy: -128.993466 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 27.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -306.145564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.145564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.219037 (E_RNA) where: Base-Base interactions energy: -223.978 where: short stacking energy: -94.760 Base-Backbone interact. energy: 2.107 local terms energy: -112.347501 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 28.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -193.672466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.672466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.617091 (E_RNA) where: Base-Base interactions energy: -118.710 where: short stacking energy: -60.061 Base-Backbone interact. energy: -1.168 local terms energy: -98.738413 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 24.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -475.221327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.221327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.295597 (E_RNA) where: Base-Base interactions energy: -335.101 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.278 local terms energy: -154.916511 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 15.074 (S_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: -462.911222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.911222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.387236 (E_RNA) where: Base-Base interactions energy: -328.758 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.201 local terms energy: -151.428669 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 17.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -457.867171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.867171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.703959 (E_RNA) where: Base-Base interactions energy: -332.468 where: short stacking energy: -140.426 Base-Backbone interact. energy: -0.101 local terms energy: -146.135747 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 20.837 (S_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: 113 Temperature: 1.050000 Total energy: -440.355994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.355994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.892500 (E_RNA) where: Base-Base interactions energy: -303.735 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.010 local terms energy: -150.148082 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 13.537 (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: 113 Temperature: 1.100000 Total energy: -385.667368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.667368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.437692 (E_RNA) where: Base-Base interactions energy: -266.378 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.903 local terms energy: -141.156356 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 22.770 (S_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: 113 Temperature: 1.150000 Total energy: -389.331273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.331273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.135578 (E_RNA) where: Base-Base interactions energy: -262.590 where: short stacking energy: -117.203 Base-Backbone interact. energy: 0.113 local terms energy: -145.658651 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 18.804 (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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -316.430427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.430427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.905837 (E_RNA) where: Base-Base interactions energy: -220.082 where: short stacking energy: -89.490 Base-Backbone interact. energy: 0.859 local terms energy: -124.683733 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 27.475 (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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -316.821891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.821891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.256822 (E_RNA) where: Base-Base interactions energy: -220.510 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.762 local terms energy: -117.985601 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 22.435 (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: 113 Temperature: 1.300000 Total energy: -300.444290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.444290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.862795 (E_RNA) where: Base-Base interactions energy: -214.385 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.638 local terms energy: -106.840567 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 21.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -226.113203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.113203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.940505 (E_RNA) where: Base-Base interactions energy: -149.243 where: short stacking energy: -62.997 Base-Backbone interact. energy: 0.333 local terms energy: -98.030945 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 20.827 (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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -473.576046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.576046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.296689 (E_RNA) where: Base-Base interactions energy: -325.972 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.054 local terms energy: -165.270060 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 17.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -485.971664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.971664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.469377 (E_RNA) where: Base-Base interactions energy: -343.181 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.079 local terms energy: -157.311365 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 13.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -463.993148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.993148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.458310 (E_RNA) where: Base-Base interactions energy: -332.010 where: short stacking energy: -144.706 Base-Backbone interact. energy: -0.014 local terms energy: -147.434360 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 15.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -455.758609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.758609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.301857 (E_RNA) where: Base-Base interactions energy: -321.827 where: short stacking energy: -131.180 Base-Backbone interact. energy: -0.808 local terms energy: -149.667209 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 16.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -414.315667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.315667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.580210 (E_RNA) where: Base-Base interactions energy: -298.880 where: short stacking energy: -124.822 Base-Backbone interact. energy: -1.269 local terms energy: -132.431643 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 18.265 (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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -377.963305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.963305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.320479 (E_RNA) where: Base-Base interactions energy: -280.865 where: short stacking energy: -120.471 Base-Backbone interact. energy: -1.581 local terms energy: -115.874597 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 20.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -355.228652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.228652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.953841 (E_RNA) where: Base-Base interactions energy: -253.799 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.121 local terms energy: -125.033410 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 23.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -304.853835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.853835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.650597 (E_RNA) where: Base-Base interactions energy: -205.593 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.221 local terms energy: -124.836863 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 25.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -305.220453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.220453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.701178 (E_RNA) where: Base-Base interactions energy: -213.795 where: short stacking energy: -95.456 Base-Backbone interact. energy: -0.664 local terms energy: -117.241280 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 26.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -231.029118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.029118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.469019 (E_RNA) where: Base-Base interactions energy: -146.804 where: short stacking energy: -76.128 Base-Backbone interact. energy: -0.047 local terms energy: -109.618605 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 25.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -469.034987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.034987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.917849 (E_RNA) where: Base-Base interactions energy: -329.643 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.260 local terms energy: -158.014743 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 18.883 (S_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: 115 Temperature: 0.950000 Total energy: -475.200169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.200169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.909436 (E_RNA) where: Base-Base interactions energy: -328.568 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.588 local terms energy: -161.753533 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 15.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -463.653194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.653194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.763608 (E_RNA) where: Base-Base interactions energy: -330.220 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.003 local terms energy: -147.580276 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 14.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -465.646972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.063450 (E_RNA) where: Base-Base interactions energy: -330.962 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.022 local terms energy: -152.079556 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 17.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -390.318559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.318559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.488121 (E_RNA) where: Base-Base interactions energy: -272.630 where: short stacking energy: -116.451 Base-Backbone interact. energy: -0.407 local terms energy: -132.451961 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 15.170 (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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -366.647171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.647171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.829378 (E_RNA) where: Base-Base interactions energy: -270.398 where: short stacking energy: -97.560 Base-Backbone interact. energy: -1.020 local terms energy: -110.411701 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 15.182 (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: 115 Temperature: 1.200000 Total energy: -356.591308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.591308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.655159 (E_RNA) where: Base-Base interactions energy: -251.005 where: short stacking energy: -97.581 Base-Backbone interact. energy: 0.332 local terms energy: -125.982402 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 20.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -328.400443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.400443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.833015 (E_RNA) where: Base-Base interactions energy: -218.813 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.262 local terms energy: -120.757794 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 11.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -292.173338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.173338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.990444 (E_RNA) where: Base-Base interactions energy: -207.091 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.329 local terms energy: -106.570796 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 21.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -241.774061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.774061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.324860 (E_RNA) where: Base-Base interactions energy: -181.159 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.850 local terms energy: -86.315671 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 26.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -470.169336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.169336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.230652 (E_RNA) where: Base-Base interactions energy: -324.571 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.002 local terms energy: -156.657903 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 11.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -452.315668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.315668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.512966 (E_RNA) where: Base-Base interactions energy: -309.962 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.001 local terms energy: -163.550236 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 21.197 (S_DIST_RNA) chem. 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: -458.073403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.073403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.161575 (E_RNA) where: Base-Base interactions energy: -311.704 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.124 local terms energy: -159.452640 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 13.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -452.474870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.474870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.693424 (E_RNA) where: Base-Base interactions energy: -310.389 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.609 local terms energy: -155.695466 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 14.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -378.390485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.390485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.194337 (E_RNA) where: Base-Base interactions energy: -287.122 where: short stacking energy: -99.563 Base-Backbone interact. energy: 1.839 local terms energy: -110.911329 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 17.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -375.209605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.209605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.911292 (E_RNA) where: Base-Base interactions energy: -265.398 where: short stacking energy: -116.114 Base-Backbone interact. energy: -2.682 local terms energy: -127.831398 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 20.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -380.400680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.400680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.704551 (E_RNA) where: Base-Base interactions energy: -262.070 where: short stacking energy: -104.901 Base-Backbone interact. energy: -0.750 local terms energy: -135.884679 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 18.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -306.303204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.303204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.247252 (E_RNA) where: Base-Base interactions energy: -204.712 where: short stacking energy: -98.978 Base-Backbone interact. energy: -0.062 local terms energy: -118.472670 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 16.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -336.783410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.783410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.776958 (E_RNA) where: Base-Base interactions energy: -242.963 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.144 local terms energy: -113.670170 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 19.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -239.406976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.406976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.200293 (E_RNA) where: Base-Base interactions energy: -166.224 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.209 local terms energy: -98.766772 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 25.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -469.830479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.830479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.102952 (E_RNA) where: Base-Base interactions energy: -317.912 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.056 local terms energy: -164.134547 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 12.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -466.617542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.617542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.659362 (E_RNA) where: Base-Base interactions energy: -326.811 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.317 local terms energy: -155.531558 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 16.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -454.066635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.066635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.089526 (E_RNA) where: Base-Base interactions energy: -319.156 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.580 local terms energy: -151.353838 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -451.732470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.732470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.024100 (E_RNA) where: Base-Base interactions energy: -322.967 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.132 local terms energy: -143.925422 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 15.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -379.069066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.069066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.691548 (E_RNA) where: Base-Base interactions energy: -258.719 where: short stacking energy: -116.774 Base-Backbone interact. energy: 0.512 local terms energy: -139.485180 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 18.622 (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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -390.500622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.500622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.272811 (E_RNA) where: Base-Base interactions energy: -280.500 where: short stacking energy: -120.212 Base-Backbone interact. energy: 0.500 local terms energy: -124.273366 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 13.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -359.296624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.296624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.102666 (E_RNA) where: Base-Base interactions energy: -256.345 where: short stacking energy: -120.625 Base-Backbone interact. energy: -1.276 local terms energy: -118.481559 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 16.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -361.776707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.776707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.498024 (E_RNA) where: Base-Base interactions energy: -246.888 where: short stacking energy: -109.082 Base-Backbone interact. energy: -0.863 local terms energy: -131.747107 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 17.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -306.651643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.651643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.247652 (E_RNA) where: Base-Base interactions energy: -231.582 where: short stacking energy: -102.524 Base-Backbone interact. energy: -0.574 local terms energy: -98.091335 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 23.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -227.628425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.628425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.266934 (E_RNA) where: Base-Base interactions energy: -179.204 where: short stacking energy: -91.623 Base-Backbone interact. energy: -0.325 local terms energy: -72.738262 where: bonds (distance) C4'-P energy: -6.348 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 24.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -486.457146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.457146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.123627 (E_RNA) where: Base-Base interactions energy: -336.016 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.034 local terms energy: -166.074270 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 15.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -459.155814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.155814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.052216 (E_RNA) where: Base-Base interactions energy: -326.336 where: short stacking energy: -147.345 Base-Backbone interact. energy: 0.980 local terms energy: -150.696533 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 16.896 (S_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: 118 Temperature: 1.000000 Total energy: -451.646941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.646941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.339681 (E_RNA) where: Base-Base interactions energy: -326.900 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.484 local terms energy: -141.484910 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 16.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -437.658984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.658984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.098321 (E_RNA) where: Base-Base interactions energy: -311.222 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.090 local terms energy: -146.786504 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 20.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -408.061267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.061267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.723097 (E_RNA) where: Base-Base interactions energy: -290.442 where: short stacking energy: -113.485 Base-Backbone interact. energy: -0.903 local terms energy: -135.378022 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 18.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -393.400966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.400966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.040788 (E_RNA) where: Base-Base interactions energy: -275.902 where: short stacking energy: -119.528 Base-Backbone interact. energy: -1.064 local terms energy: -135.075296 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 18.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -364.252416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.252416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.180417 (E_RNA) where: Base-Base interactions energy: -252.816 where: short stacking energy: -113.889 Base-Backbone interact. energy: 0.612 local terms energy: -128.976448 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 16.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -358.028677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.028677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.215900 (E_RNA) where: Base-Base interactions energy: -242.759 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.920 local terms energy: -135.537656 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 21.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -291.485670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.485670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.942639 (E_RNA) where: Base-Base interactions energy: -200.706 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.210 local terms energy: -112.026254 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 21.457 (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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -262.678817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.678817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.627312 (E_RNA) where: Base-Base interactions energy: -204.779 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.446 local terms energy: -84.401998 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 26.948 (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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -486.532328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.532328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.423086 (E_RNA) where: Base-Base interactions energy: -333.858 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.003 local terms energy: -165.562668 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 12.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -454.932280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.932280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.907928 (E_RNA) where: Base-Base interactions energy: -310.430 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.158 local terms energy: -155.320548 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 10.976 (S_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: 119 Temperature: 1.000000 Total energy: -474.247833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.247833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.104848 (E_RNA) where: Base-Base interactions energy: -328.724 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.241 local terms energy: -161.617155 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 14.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -425.401867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.401867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.102800 (E_RNA) where: Base-Base interactions energy: -301.771 where: short stacking energy: -136.294 Base-Backbone interact. energy: 3.612 local terms energy: -143.944235 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 16.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -432.434662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.434662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.264509 (E_RNA) where: Base-Base interactions energy: -306.871 where: short stacking energy: -143.679 Base-Backbone interact. energy: 0.012 local terms energy: -145.405647 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 19.830 (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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -391.881660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.881660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.979854 (E_RNA) where: Base-Base interactions energy: -279.825 where: short stacking energy: -121.680 Base-Backbone interact. energy: 1.935 local terms energy: -129.089406 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 15.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -364.441925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.441925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.919158 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -119.945 Base-Backbone interact. energy: -1.274 local terms energy: -135.929522 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 26.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -294.846463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.846463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.667642 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -91.856 Base-Backbone interact. energy: -0.538 local terms energy: -101.682215 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 23.821 (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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -345.272604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.272604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.721882 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -105.988 Base-Backbone interact. energy: -2.339 local terms energy: -112.382154 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 15.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -254.738719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.738719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.198944 (E_RNA) where: Base-Base interactions energy: -159.127 where: short stacking energy: -85.039 Base-Backbone interact. energy: -0.478 local terms energy: -115.594384 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 20.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -493.992290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.992290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.546461 (E_RNA) where: Base-Base interactions energy: -337.295 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.038 local terms energy: -168.213203 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 11.554 (S_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: 120 Temperature: 0.950000 Total energy: -470.547525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.547525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.435204 (E_RNA) where: Base-Base interactions energy: -332.729 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.003 local terms energy: -152.703011 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 14.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -464.920508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.920508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.503410 (E_RNA) where: Base-Base interactions energy: -321.363 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.011 local terms energy: -158.129334 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 14.583 (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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -417.323009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.323009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.751677 (E_RNA) where: Base-Base interactions energy: -295.223 where: short stacking energy: -122.873 Base-Backbone interact. energy: 0.132 local terms energy: -136.660369 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 14.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -424.940235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.940235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.541617 (E_RNA) where: Base-Base interactions energy: -287.653 where: short stacking energy: -133.438 Base-Backbone interact. energy: -0.011 local terms energy: -156.877891 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 19.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -388.113238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.113238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.556079 (E_RNA) where: Base-Base interactions energy: -275.082 where: short stacking energy: -121.008 Base-Backbone interact. energy: -1.720 local terms energy: -135.754832 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 24.443 (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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -375.028275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.028275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.961680 (E_RNA) where: Base-Base interactions energy: -261.384 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.438 local terms energy: -130.139328 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 16.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -308.646093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.646093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.973563 (E_RNA) where: Base-Base interactions energy: -215.244 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.130 local terms energy: -112.599823 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 19.327 (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: 120 Temperature: 1.300000 Total energy: -317.184226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.184226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.870514 (E_RNA) where: Base-Base interactions energy: -227.685 where: short stacking energy: -95.517 Base-Backbone interact. energy: -2.088 local terms energy: -112.097325 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 24.686 (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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -263.442763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.442763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.747459 (E_RNA) where: Base-Base interactions energy: -163.436 where: short stacking energy: -83.795 Base-Backbone interact. energy: -0.191 local terms energy: -120.120059 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 20.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -487.076213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.076213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.939358 (E_RNA) where: Base-Base interactions energy: -339.103 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.052 local terms energy: -162.784206 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 14.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -460.248430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.248430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.502610 (E_RNA) where: Base-Base interactions energy: -330.287 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.187 local terms energy: -146.028504 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 16.254 (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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -464.230678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.383919 (E_RNA) where: Base-Base interactions energy: -331.155 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.042 local terms energy: -148.186634 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 15.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -425.359083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.359083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.602646 (E_RNA) where: Base-Base interactions energy: -302.531 where: short stacking energy: -112.042 Base-Backbone interact. energy: -1.424 local terms energy: -140.648585 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 19.244 (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: 121 Temperature: 1.100000 Total energy: -452.377943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.377943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.033595 (E_RNA) where: Base-Base interactions energy: -324.373 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.036 local terms energy: -142.624306 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 14.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -394.030443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.030443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.450621 (E_RNA) where: Base-Base interactions energy: -286.744 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.397 local terms energy: -128.401196 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 20.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -378.787300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.787300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.690985 (E_RNA) where: Base-Base interactions energy: -270.679 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.506 local terms energy: -121.506215 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -311.475498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.475498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.712782 (E_RNA) where: Base-Base interactions energy: -217.964 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.331 local terms energy: -111.418106 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 18.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -293.981259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.981259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.172848 (E_RNA) where: Base-Base interactions energy: -202.323 where: short stacking energy: -105.280 Base-Backbone interact. energy: 1.743 local terms energy: -111.592945 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 18.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -248.103525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.103525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.479040 (E_RNA) where: Base-Base interactions energy: -164.400 where: short stacking energy: -81.449 Base-Backbone interact. energy: -0.099 local terms energy: -106.979840 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 23.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -473.891792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.891792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.302918 (E_RNA) where: Base-Base interactions energy: -333.755 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.029 local terms energy: -154.519483 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 14.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -463.377832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.377832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.148327 (E_RNA) where: Base-Base interactions energy: -324.127 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.207 local terms energy: -156.814187 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 17.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -471.308942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.308942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.171613 (E_RNA) where: Base-Base interactions energy: -316.989 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.183 local terms energy: -167.999398 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 13.863 (S_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: 122 Temperature: 1.050000 Total energy: -419.611003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.611003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.505870 (E_RNA) where: Base-Base interactions energy: -294.406 where: short stacking energy: -118.350 Base-Backbone interact. energy: 0.938 local terms energy: -145.038365 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 18.895 (S_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: 122 Temperature: 1.100000 Total energy: -449.962453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.962453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.549951 (E_RNA) where: Base-Base interactions energy: -315.851 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.008 local terms energy: -149.690559 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 15.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -383.747005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.747005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.175513 (E_RNA) where: Base-Base interactions energy: -271.502 where: short stacking energy: -111.172 Base-Backbone interact. energy: -1.833 local terms energy: -126.840838 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 16.429 (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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -394.482448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.482448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.361680 (E_RNA) where: Base-Base interactions energy: -274.725 where: short stacking energy: -122.857 Base-Backbone interact. energy: -0.163 local terms energy: -142.473963 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 22.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -324.278070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.278070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.122566 (E_RNA) where: Base-Base interactions energy: -217.542 where: short stacking energy: -97.601 Base-Backbone interact. energy: 3.562 local terms energy: -128.508752 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 17.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -296.856089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.856089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.242642 (E_RNA) where: Base-Base interactions energy: -210.905 where: short stacking energy: -88.639 Base-Backbone interact. energy: 1.927 local terms energy: -114.264381 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 26.387 (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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -241.189348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.189348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.326613 (E_RNA) where: Base-Base interactions energy: -164.601 where: short stacking energy: -68.732 Base-Backbone interact. energy: -0.114 local terms energy: -103.611187 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 27.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -486.741086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.741086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.160746 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.004 local terms energy: -174.824996 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 16.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -478.112280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.112280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.432294 (E_RNA) where: Base-Base interactions energy: -334.691 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.441 local terms energy: -155.300429 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 12.320 (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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -452.608092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.608092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.072700 (E_RNA) where: Base-Base interactions energy: -310.541 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.013 local terms energy: -158.518708 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 16.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -445.141627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.141627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.689004 (E_RNA) where: Base-Base interactions energy: -312.564 where: short stacking energy: -136.067 Base-Backbone interact. energy: -0.581 local terms energy: -150.543561 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 18.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -413.592180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.592180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.414556 (E_RNA) where: Base-Base interactions energy: -293.506 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.254 local terms energy: -137.654391 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 17.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -409.046597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.046597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.550321 (E_RNA) where: Base-Base interactions energy: -291.780 where: short stacking energy: -122.970 Base-Backbone interact. energy: 0.667 local terms energy: -137.893997 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 19.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -343.407342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.407342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.381542 (E_RNA) where: Base-Base interactions energy: -240.958 where: short stacking energy: -95.552 Base-Backbone interact. energy: 0.535 local terms energy: -120.958224 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 17.974 (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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -312.837337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.837337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.767509 (E_RNA) where: Base-Base interactions energy: -220.760 where: short stacking energy: -94.594 Base-Backbone interact. energy: -0.474 local terms energy: -108.533703 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 16.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -308.992048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.992048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.588205 (E_RNA) where: Base-Base interactions energy: -210.927 where: short stacking energy: -92.654 Base-Backbone interact. energy: 1.610 local terms energy: -116.271128 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 16.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -247.079710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.079710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.008473 (E_RNA) where: Base-Base interactions energy: -160.504 where: short stacking energy: -86.485 Base-Backbone interact. energy: -0.489 local terms energy: -107.014958 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 20.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -469.728088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.728088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.070030 (E_RNA) where: Base-Base interactions energy: -328.195 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.025 local terms energy: -153.849178 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -477.993355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.993355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.075767 (E_RNA) where: Base-Base interactions energy: -340.259 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.011 local terms energy: -151.805222 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 14.082 (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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -462.311104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.311104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.551319 (E_RNA) where: Base-Base interactions energy: -324.064 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.147 local terms energy: -158.340190 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 20.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -450.787149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.787149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.832076 (E_RNA) where: Base-Base interactions energy: -336.238 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.050 local terms energy: -134.544046 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 20.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -419.038799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.038799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.394076 (E_RNA) where: Base-Base interactions energy: -293.718 where: short stacking energy: -122.959 Base-Backbone interact. energy: -0.179 local terms energy: -144.497111 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 19.355 (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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -368.550439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.550439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169026 (E_RNA) where: Base-Base interactions energy: -251.208 where: short stacking energy: -109.139 Base-Backbone interact. energy: 1.056 local terms energy: -138.017391 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 19.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -355.856165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.856165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.584053 (E_RNA) where: Base-Base interactions energy: -241.516 where: short stacking energy: -110.346 Base-Backbone interact. energy: -0.044 local terms energy: -131.024521 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 16.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -353.272896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.272896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.645538 (E_RNA) where: Base-Base interactions energy: -251.152 where: short stacking energy: -94.624 Base-Backbone interact. energy: 0.437 local terms energy: -122.931035 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 20.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -265.230712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.230712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.370787 (E_RNA) where: Base-Base interactions energy: -177.007 where: short stacking energy: -86.879 Base-Backbone interact. energy: -0.354 local terms energy: -119.170071 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 30.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -271.507230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.507230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.093671 (E_RNA) where: Base-Base interactions energy: -190.595 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.866 local terms energy: -101.632637 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 21.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -472.820745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.820745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.702780 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.027 local terms energy: -155.029161 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 12.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -484.915978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.915978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.109011 (E_RNA) where: Base-Base interactions energy: -347.753 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.621 local terms energy: -150.864733 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 14.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -475.969021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.969021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.201484 (E_RNA) where: Base-Base interactions energy: -335.520 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.130 local terms energy: -157.550557 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 17.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -452.584376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.584376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.820461 (E_RNA) where: Base-Base interactions energy: -319.724 where: short stacking energy: -143.541 Base-Backbone interact. energy: -0.030 local terms energy: -150.066987 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 17.236 (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: 125 Temperature: 1.100000 Total energy: -402.826068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.826068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.805529 (E_RNA) where: Base-Base interactions energy: -287.593 where: short stacking energy: -126.401 Base-Backbone interact. energy: -0.634 local terms energy: -134.578432 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 19.979 (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: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -360.527328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.527328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.460846 (E_RNA) where: Base-Base interactions energy: -249.549 where: short stacking energy: -101.096 Base-Backbone interact. energy: -0.173 local terms energy: -128.738608 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 17.934 (S_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: 125 Temperature: 1.200000 Total energy: -385.632010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.632010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.768496 (E_RNA) where: Base-Base interactions energy: -275.950 where: short stacking energy: -125.379 Base-Backbone interact. energy: -0.427 local terms energy: -127.391751 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 18.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -354.981435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.981435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.578827 (E_RNA) where: Base-Base interactions energy: -263.661 where: short stacking energy: -108.431 Base-Backbone interact. energy: -0.797 local terms energy: -109.121185 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 18.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -278.281043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.281043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.651591 (E_RNA) where: Base-Base interactions energy: -189.861 where: short stacking energy: -94.097 Base-Backbone interact. energy: -0.480 local terms energy: -111.311358 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 23.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -256.670533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.670533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.235367 (E_RNA) where: Base-Base interactions energy: -182.041 where: short stacking energy: -80.640 Base-Backbone interact. energy: -0.410 local terms energy: -99.552561 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 23.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -480.530800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.530800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.028859 (E_RNA) where: Base-Base interactions energy: -341.783 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.015 local terms energy: -153.518386 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 12.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -474.115241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.115241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.134325 (E_RNA) where: Base-Base interactions energy: -335.749 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.049 local terms energy: -153.336377 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 15.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -470.972014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.972014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.157517 (E_RNA) where: Base-Base interactions energy: -331.087 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.002 local terms energy: -157.068847 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 17.186 (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: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -448.531875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.531875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.686478 (E_RNA) where: Base-Base interactions energy: -310.886 where: short stacking energy: -131.065 Base-Backbone interact. energy: -0.020 local terms energy: -157.780184 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 20.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -423.620561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.620561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.183378 (E_RNA) where: Base-Base interactions energy: -296.085 where: short stacking energy: -129.557 Base-Backbone interact. energy: -1.855 local terms energy: -142.243836 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 16.563 (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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -352.357292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.357292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.237658 (E_RNA) where: Base-Base interactions energy: -237.548 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.123 local terms energy: -132.565846 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 17.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -394.620457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.620457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.478203 (E_RNA) where: Base-Base interactions energy: -264.895 where: short stacking energy: -119.323 Base-Backbone interact. energy: -0.599 local terms energy: -142.983774 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 13.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -315.604351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.604351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.406270 (E_RNA) where: Base-Base interactions energy: -219.464 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.639 local terms energy: -117.302833 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 21.802 (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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -280.906677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.906677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.831621 (E_RNA) where: Base-Base interactions energy: -204.275 where: short stacking energy: -102.112 Base-Backbone interact. energy: 0.750 local terms energy: -101.306455 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 23.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -278.686253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.686253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.090028 (E_RNA) where: Base-Base interactions energy: -184.063 where: short stacking energy: -98.468 Base-Backbone interact. energy: -0.493 local terms energy: -117.639502 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 23.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -488.691493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.691493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.799989 (E_RNA) where: Base-Base interactions energy: -353.791 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.017 local terms energy: -153.571491 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 18.108 (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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -465.196664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.196664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.943191 (E_RNA) where: Base-Base interactions energy: -334.357 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.002 local terms energy: -148.584428 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 17.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -466.140406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.140406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.186230 (E_RNA) where: Base-Base interactions energy: -322.204 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.009 local terms energy: -158.255672 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 14.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -434.971381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.971381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.910724 (E_RNA) where: Base-Base interactions energy: -303.829 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.047 local terms energy: -146.034502 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 14.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -413.003238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.003238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.837442 (E_RNA) where: Base-Base interactions energy: -290.214 where: short stacking energy: -124.049 Base-Backbone interact. energy: 0.888 local terms energy: -139.511983 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 15.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -398.145589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.145589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.152638 (E_RNA) where: Base-Base interactions energy: -266.231 where: short stacking energy: -121.755 Base-Backbone interact. energy: -0.593 local terms energy: -142.328343 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 11.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -339.801321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.801321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.483880 (E_RNA) where: Base-Base interactions energy: -239.607 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.129 local terms energy: -119.748254 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 19.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -353.867468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.867468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.076243 (E_RNA) where: Base-Base interactions energy: -240.518 where: short stacking energy: -116.366 Base-Backbone interact. energy: -1.138 local terms energy: -130.420735 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 18.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -307.522626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.522626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.522618 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.475 local terms energy: -107.766465 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 22.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -326.661752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.661752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.832736 (E_RNA) where: Base-Base interactions energy: -223.048 where: short stacking energy: -95.298 Base-Backbone interact. energy: -0.209 local terms energy: -118.576446 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 15.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -471.818310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.818310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.875494 (E_RNA) where: Base-Base interactions energy: -332.916 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.049 local terms energy: -156.910366 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 18.057 (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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -471.404771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.404771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.406028 (E_RNA) where: Base-Base interactions energy: -331.145 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.127 local terms energy: -156.226374 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 15.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -467.914820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.914820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.183162 (E_RNA) where: Base-Base interactions energy: -327.260 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.052 local terms energy: -154.952346 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 14.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -445.600715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.600715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.679300 (E_RNA) where: Base-Base interactions energy: -304.016 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.078 local terms energy: -156.585213 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 15.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -397.529443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.529443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.718374 (E_RNA) where: Base-Base interactions energy: -267.061 where: short stacking energy: -130.172 Base-Backbone interact. energy: -0.909 local terms energy: -151.748367 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 22.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -405.259431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.259431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.620097 (E_RNA) where: Base-Base interactions energy: -277.729 where: short stacking energy: -114.434 Base-Backbone interact. energy: -1.221 local terms energy: -144.669987 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 18.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -373.510400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.510400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.014288 (E_RNA) where: Base-Base interactions energy: -272.743 where: short stacking energy: -114.608 Base-Backbone interact. energy: 3.313 local terms energy: -116.585027 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 12.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -301.799648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.799648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.571143 (E_RNA) where: Base-Base interactions energy: -195.746 where: short stacking energy: -105.045 Base-Backbone interact. energy: -1.144 local terms energy: -121.681075 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 16.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -267.231319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.231319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.790611 (E_RNA) where: Base-Base interactions energy: -179.742 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.028 local terms energy: -110.020121 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 22.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -317.497800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.497800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.356276 (E_RNA) where: Base-Base interactions energy: -239.163 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.146 local terms energy: -95.046819 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 16.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -476.634585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.634585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.121366 (E_RNA) where: Base-Base interactions energy: -340.394 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.065 local terms energy: -153.662042 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 17.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -478.944401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.944401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.247161 (E_RNA) where: Base-Base interactions energy: -336.736 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.020 local terms energy: -157.498129 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 15.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -474.995848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.995848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.879651 (E_RNA) where: Base-Base interactions energy: -339.083 where: short stacking energy: -149.405 Base-Backbone interact. energy: 1.321 local terms energy: -153.117664 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 15.884 (S_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: -452.469296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.469296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.851397 (E_RNA) where: Base-Base interactions energy: -302.846 where: short stacking energy: -138.366 Base-Backbone interact. energy: -0.023 local terms energy: -161.982745 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 12.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -409.343840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.343840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.889232 (E_RNA) where: Base-Base interactions energy: -293.210 where: short stacking energy: -132.219 Base-Backbone interact. energy: -0.096 local terms energy: -130.583119 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 14.545 (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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -385.335120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.335120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.721309 (E_RNA) where: Base-Base interactions energy: -271.638 where: short stacking energy: -118.637 Base-Backbone interact. energy: -1.359 local terms energy: -128.724239 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 16.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -358.879813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.879813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.189248 (E_RNA) where: Base-Base interactions energy: -251.232 where: short stacking energy: -97.550 Base-Backbone interact. energy: -0.631 local terms energy: -125.326858 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 18.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -310.813536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.813536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.440875 (E_RNA) where: Base-Base interactions energy: -218.701 where: short stacking energy: -95.747 Base-Backbone interact. energy: 4.649 local terms energy: -120.232877 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 22.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -305.717324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.717324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.031063 (E_RNA) where: Base-Base interactions energy: -212.403 where: short stacking energy: -92.551 Base-Backbone interact. energy: 0.354 local terms energy: -109.982208 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 16.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -300.883623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.883623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.373562 (E_RNA) where: Base-Base interactions energy: -214.280 where: short stacking energy: -92.490 Base-Backbone interact. energy: 2.170 local terms energy: -108.263948 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 19.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -474.887034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.887034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.229516 (E_RNA) where: Base-Base interactions energy: -326.710 where: short stacking energy: -141.751 Base-Backbone interact. energy: -0.033 local terms energy: -163.486193 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 15.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -477.820381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.820381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.556490 (E_RNA) where: Base-Base interactions energy: -334.861 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.004 local terms energy: -157.189017 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 13.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -471.336513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.336513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.024313 (E_RNA) where: Base-Base interactions energy: -328.691 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.024 local terms energy: -160.309546 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 17.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -455.729002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.729002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.278769 (E_RNA) where: Base-Base interactions energy: -316.990 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.018 local terms energy: -154.143584 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 14.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -421.266986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.266986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.791200 (E_RNA) where: Base-Base interactions energy: -292.383 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.373 local terms energy: -144.035351 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 15.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -367.480614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.480614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.212121 (E_RNA) where: Base-Base interactions energy: -259.957 where: short stacking energy: -102.724 Base-Backbone interact. energy: -0.322 local terms energy: -124.933000 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 17.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -328.179686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.179686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.471081 (E_RNA) where: Base-Base interactions energy: -220.070 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.053 local terms energy: -127.348377 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 19.291 (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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -340.605823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.605823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130017 (E_RNA) where: Base-Base interactions energy: -241.120 where: short stacking energy: -116.188 Base-Backbone interact. energy: -1.934 local terms energy: -122.075943 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 24.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -270.346635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.346635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.078089 (E_RNA) where: Base-Base interactions energy: -171.785 where: short stacking energy: -83.024 Base-Backbone interact. energy: -0.731 local terms energy: -121.561989 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 23.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -305.433518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.433518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.997782 (E_RNA) where: Base-Base interactions energy: -225.068 where: short stacking energy: -84.400 Base-Backbone interact. energy: 0.389 local terms energy: -103.319248 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 22.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -477.445983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.445983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.268176 (E_RNA) where: Base-Base interactions energy: -333.873 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.065 local terms energy: -160.330579 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 16.822 (S_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: -477.006404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.006404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.510991 (E_RNA) where: Base-Base interactions energy: -330.750 where: short stacking energy: -142.374 Base-Backbone interact. energy: 0.310 local terms energy: -163.070570 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 16.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -469.035550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.035550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.095165 (E_RNA) where: Base-Base interactions energy: -316.059 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.003 local terms energy: -164.032943 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 11.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -451.023428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.023428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.491733 (E_RNA) where: Base-Base interactions energy: -313.356 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.276 local terms energy: -150.369774 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 12.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -413.723239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.723239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.780161 (E_RNA) where: Base-Base interactions energy: -293.556 where: short stacking energy: -129.294 Base-Backbone interact. energy: -0.048 local terms energy: -136.175974 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 16.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -370.358816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.358816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.458970 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -109.934 Base-Backbone interact. energy: -0.930 local terms energy: -119.618692 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 13.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -334.689408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.689408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.301516 (E_RNA) where: Base-Base interactions energy: -249.771 where: short stacking energy: -111.780 Base-Backbone interact. energy: 0.200 local terms energy: -101.730540 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 16.612 (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: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -340.687833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.687833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.164138 (E_RNA) where: Base-Base interactions energy: -245.349 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.386 local terms energy: -116.429965 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 21.476 (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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -303.687606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.687606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.876369 (E_RNA) where: Base-Base interactions energy: -202.692 where: short stacking energy: -93.971 Base-Backbone interact. energy: -0.474 local terms energy: -120.710690 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 20.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -279.646366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.646366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.295423 (E_RNA) where: Base-Base interactions energy: -195.962 where: short stacking energy: -91.399 Base-Backbone interact. energy: -0.857 local terms energy: -109.477005 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 26.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -489.997963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.997963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.892626 (E_RNA) where: Base-Base interactions energy: -341.324 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.025 local terms energy: -163.543986 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 14.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -470.893892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.893892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.516848 (E_RNA) where: Base-Base interactions energy: -332.095 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.282 local terms energy: -153.139760 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 14.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -463.818787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.818787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.215717 (E_RNA) where: Base-Base interactions energy: -319.103 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.005 local terms energy: -158.111020 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 13.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -449.082713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.082713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.178611 (E_RNA) where: Base-Base interactions energy: -311.407 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.034 local terms energy: -147.737066 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -425.245110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.245110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.567652 (E_RNA) where: Base-Base interactions energy: -297.724 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.007 local terms energy: -147.670837 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 19.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -380.399000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.399000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.005103 (E_RNA) where: Base-Base interactions energy: -265.143 where: short stacking energy: -108.085 Base-Backbone interact. energy: -0.674 local terms energy: -135.188355 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 20.606 (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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -377.639375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.639375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.372126 (E_RNA) where: Base-Base interactions energy: -266.851 where: short stacking energy: -125.883 Base-Backbone interact. energy: 2.008 local terms energy: -136.529078 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 23.733 (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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -306.499798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.499798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.706402 (E_RNA) where: Base-Base interactions energy: -201.679 where: short stacking energy: -87.727 Base-Backbone interact. energy: -2.491 local terms energy: -125.536601 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 23.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -330.027506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.027506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.753186 (E_RNA) where: Base-Base interactions energy: -215.783 where: short stacking energy: -94.046 Base-Backbone interact. energy: 0.485 local terms energy: -132.455109 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 17.726 (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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -298.610098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.610098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.717967 (E_RNA) where: Base-Base interactions energy: -206.646 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.326 local terms energy: -111.745781 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 20.108 (S_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: -484.987392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.987392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.433415 (E_RNA) where: Base-Base interactions energy: -343.100 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.765 local terms energy: -156.569153 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 15.446 (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: 133 Temperature: 0.950000 Total energy: -456.787039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.787039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.981897 (E_RNA) where: Base-Base interactions energy: -319.238 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.009 local terms energy: -158.734767 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 21.195 (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: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -454.930611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.930611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.055614 (E_RNA) where: Base-Base interactions energy: -321.292 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.217 local terms energy: -148.546867 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 15.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -446.453278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.453278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.582966 (E_RNA) where: Base-Base interactions energy: -318.026 where: short stacking energy: -141.088 Base-Backbone interact. energy: -0.168 local terms energy: -147.778781 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 19.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -442.069624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.069624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.569484 (E_RNA) where: Base-Base interactions energy: -301.390 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.259 local terms energy: -158.920564 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 18.500 (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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -394.143682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.143682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.618966 (E_RNA) where: Base-Base interactions energy: -284.991 where: short stacking energy: -125.421 Base-Backbone interact. energy: -1.925 local terms energy: -122.702428 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 15.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -366.622364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.622364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.788705 (E_RNA) where: Base-Base interactions energy: -268.580 where: short stacking energy: -123.826 Base-Backbone interact. energy: 0.016 local terms energy: -123.224697 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 25.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -318.651758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.651758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.352080 (E_RNA) where: Base-Base interactions energy: -205.375 where: short stacking energy: -109.659 Base-Backbone interact. energy: 4.460 local terms energy: -133.436528 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 15.700 (S_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: 133 Temperature: 1.300000 Total energy: -315.352744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.352744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.963135 (E_RNA) where: Base-Base interactions energy: -228.296 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.217 local terms energy: -110.450159 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 23.610 (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: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -327.776639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.776639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.400601 (E_RNA) where: Base-Base interactions energy: -225.267 where: short stacking energy: -87.257 Base-Backbone interact. energy: 1.004 local terms energy: -123.137674 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 19.624 (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: 134 Temperature: 0.900000 Total energy: -490.406012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.406012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.668674 (E_RNA) where: Base-Base interactions energy: -339.231 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.084 local terms energy: -166.352879 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 15.263 (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: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -462.996990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.996990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.548657 (E_RNA) where: Base-Base interactions energy: -330.540 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.508 local terms energy: -150.500279 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 18.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -442.857739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.857739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.641496 (E_RNA) where: Base-Base interactions energy: -312.208 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.024 local terms energy: -149.409673 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 18.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -443.395971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.395971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.466868 (E_RNA) where: Base-Base interactions energy: -304.067 where: short stacking energy: -146.821 Base-Backbone interact. energy: -0.001 local terms energy: -155.398948 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 16.071 (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: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -433.200661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.200661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.542831 (E_RNA) where: Base-Base interactions energy: -304.779 where: short stacking energy: -129.665 Base-Backbone interact. energy: 0.493 local terms energy: -143.256261 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 14.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -380.536416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.536416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.878999 (E_RNA) where: Base-Base interactions energy: -274.388 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.307 local terms energy: -121.183729 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 15.343 (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: 134 Temperature: 1.200000 Total energy: -323.214471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.167585 (E_RNA) where: Base-Base interactions energy: -219.579 where: short stacking energy: -110.699 Base-Backbone interact. energy: -0.088 local terms energy: -119.500773 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 15.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -339.600438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.600438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.326367 (E_RNA) where: Base-Base interactions energy: -241.554 where: short stacking energy: -103.632 Base-Backbone interact. energy: 0.249 local terms energy: -119.021678 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 20.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -308.201633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.201633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.004376 (E_RNA) where: Base-Base interactions energy: -225.568 where: short stacking energy: -95.951 Base-Backbone interact. energy: -1.101 local terms energy: -101.334848 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 19.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -264.167369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.167369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.435201 (E_RNA) where: Base-Base interactions energy: -176.354 where: short stacking energy: -84.883 Base-Backbone interact. energy: -2.337 local terms energy: -109.744254 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 24.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -467.907514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.907514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.823653 (E_RNA) where: Base-Base interactions energy: -325.118 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.009 local terms energy: -159.696917 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 16.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -464.265804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.265804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.450850 (E_RNA) where: Base-Base interactions energy: -331.145 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.042 local terms energy: -151.263736 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 18.185 (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: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -464.992406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.992406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.997807 (E_RNA) where: Base-Base interactions energy: -333.702 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.372 local terms energy: -147.923799 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 17.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -448.765467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.765467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.884141 (E_RNA) where: Base-Base interactions energy: -325.033 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.019 local terms energy: -144.414712 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 19.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -437.781008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.781008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.362007 (E_RNA) where: Base-Base interactions energy: -307.301 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.498 local terms energy: -150.279523 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 18.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -365.066786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.066786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.668136 (E_RNA) where: Base-Base interactions energy: -252.912 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.151 local terms energy: -131.604542 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 19.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -321.026512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.026512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.245618 (E_RNA) where: Base-Base interactions energy: -223.555 where: short stacking energy: -90.177 Base-Backbone interact. energy: 0.259 local terms energy: -118.949184 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 21.219 (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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -359.770651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.770651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.610185 (E_RNA) where: Base-Base interactions energy: -262.281 where: short stacking energy: -115.780 Base-Backbone interact. energy: -0.260 local terms energy: -117.068663 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 19.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -278.375945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.375945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.628852 (E_RNA) where: Base-Base interactions energy: -197.966 where: short stacking energy: -93.071 Base-Backbone interact. energy: -0.393 local terms energy: -99.491595 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 19.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -280.807468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.807468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.877533 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -91.419 Base-Backbone interact. energy: -1.375 local terms energy: -97.708726 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 19.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -468.064929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.064929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484922 (E_RNA) where: Base-Base interactions energy: -326.602 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.647 local terms energy: -160.287573 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 19.420 (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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -451.728971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.728971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.526300 (E_RNA) where: Base-Base interactions energy: -317.046 where: short stacking energy: -137.410 Base-Backbone interact. energy: -0.045 local terms energy: -155.434413 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 20.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -461.556244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.556244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.854171 (E_RNA) where: Base-Base interactions energy: -331.529 where: short stacking energy: -134.079 Base-Backbone interact. energy: -0.475 local terms energy: -147.850109 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 18.298 (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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -463.630641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.630641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.164943 (E_RNA) where: Base-Base interactions energy: -322.712 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.048 local terms energy: -154.404951 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 13.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -433.349193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.349193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.737547 (E_RNA) where: Base-Base interactions energy: -294.854 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.218 local terms energy: -153.666370 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 15.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -374.599188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.599188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.787099 (E_RNA) where: Base-Base interactions energy: -277.863 where: short stacking energy: -108.949 Base-Backbone interact. energy: 1.078 local terms energy: -118.002339 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 20.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -362.109523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.109523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.702951 (E_RNA) where: Base-Base interactions energy: -263.866 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.213 local terms energy: -120.989475 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 21.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -347.904904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.904904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.731711 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.712 local terms energy: -129.156755 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 19.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -300.675748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.675748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.189228 (E_RNA) where: Base-Base interactions energy: -206.150 where: short stacking energy: -82.472 Base-Backbone interact. energy: -0.390 local terms energy: -111.648752 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 17.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -273.412307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.412307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.535490 (E_RNA) where: Base-Base interactions energy: -182.300 where: short stacking energy: -84.123 Base-Backbone interact. energy: -1.307 local terms energy: -114.928138 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 25.123 (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: 137 Temperature: 0.900000 Total energy: -467.536907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.536907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.802822 (E_RNA) where: Base-Base interactions energy: -325.207 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.638 local terms energy: -158.957977 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 17.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -467.078182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.078182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.831193 (E_RNA) where: Base-Base interactions energy: -332.031 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.001 local terms energy: -150.928943 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 15.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -460.675756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.675756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.990411 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.475 local terms energy: -144.264834 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 14.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -453.757862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.757862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.609089 (E_RNA) where: Base-Base interactions energy: -323.082 where: short stacking energy: -154.782 Base-Backbone interact. energy: 0.138 local terms energy: -143.867546 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 11.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -424.358384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.358384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.262774 (E_RNA) where: Base-Base interactions energy: -311.764 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.037 local terms energy: -131.000423 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 17.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -366.368002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.368002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.603252 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -112.831 Base-Backbone interact. energy: 0.422 local terms energy: -124.982380 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 18.235 (S_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: -381.821251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.821251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.887835 (E_RNA) where: Base-Base interactions energy: -266.339 where: short stacking energy: -111.890 Base-Backbone interact. energy: 1.150 local terms energy: -133.698454 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 17.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -325.603836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.603836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.400395 (E_RNA) where: Base-Base interactions energy: -226.679 where: short stacking energy: -98.469 Base-Backbone interact. energy: -0.745 local terms energy: -124.976202 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 26.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -288.522866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.522866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.518150 (E_RNA) where: Base-Base interactions energy: -208.053 where: short stacking energy: -87.394 Base-Backbone interact. energy: 1.754 local terms energy: -112.219622 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 29.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -321.216845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.216845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.155436 (E_RNA) where: Base-Base interactions energy: -214.268 where: short stacking energy: -104.154 Base-Backbone interact. energy: 1.563 local terms energy: -120.450148 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 11.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -478.369477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.369477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.289622 (E_RNA) where: Base-Base interactions energy: -330.088 where: short stacking energy: -146.792 Base-Backbone interact. energy: -0.614 local terms energy: -164.587323 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 16.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -452.869542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.811428 (E_RNA) where: Base-Base interactions energy: -324.227 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.507 local terms energy: -145.077553 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 16.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -441.867948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.867948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.230858 (E_RNA) where: Base-Base interactions energy: -306.814 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.412 local terms energy: -156.248644 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 21.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -450.752234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.752234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.755230 (E_RNA) where: Base-Base interactions energy: -310.699 where: short stacking energy: -137.556 Base-Backbone interact. energy: 0.222 local terms energy: -153.277930 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 13.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -427.537587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.537587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.165919 (E_RNA) where: Base-Base interactions energy: -286.559 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.088 local terms energy: -162.517220 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 19.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -386.284263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.284263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.462987 (E_RNA) where: Base-Base interactions energy: -283.510 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.401 local terms energy: -116.552836 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 14.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -382.118241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.118241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.297784 (E_RNA) where: Base-Base interactions energy: -260.201 where: short stacking energy: -109.590 Base-Backbone interact. energy: 0.236 local terms energy: -140.332616 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 18.180 (S_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: 138 Temperature: 1.250000 Total energy: -303.018599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.018599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.036303 (E_RNA) where: Base-Base interactions energy: -200.777 where: short stacking energy: -100.106 Base-Backbone interact. energy: -0.780 local terms energy: -123.479678 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 22.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -331.218827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.218827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.003641 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -107.021 Base-Backbone interact. energy: -1.494 local terms energy: -122.727919 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 16.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -271.950771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.950771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.829651 (E_RNA) where: Base-Base interactions energy: -192.116 where: short stacking energy: -84.391 Base-Backbone interact. energy: -1.769 local terms energy: -97.945346 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 19.879 (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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -475.699781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.699781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.692996 (E_RNA) where: Base-Base interactions energy: -334.491 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.006 local terms energy: -157.196147 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 15.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -466.886922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.886922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.372561 (E_RNA) where: Base-Base interactions energy: -333.270 where: short stacking energy: -151.766 Base-Backbone interact. energy: 0.528 local terms energy: -147.908685 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 13.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -479.657144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.657144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.788122 (E_RNA) where: Base-Base interactions energy: -337.368 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.415 local terms energy: -158.004971 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 16.131 (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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -453.105616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.105616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.834514 (E_RNA) where: Base-Base interactions energy: -319.261 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.020 local terms energy: -149.553825 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 15.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -413.441343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.441343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.549235 (E_RNA) where: Base-Base interactions energy: -292.106 where: short stacking energy: -132.588 Base-Backbone interact. energy: -0.092 local terms energy: -136.433538 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 15.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -397.238360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.238360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.062499 (E_RNA) where: Base-Base interactions energy: -280.472 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.707 local terms energy: -130.883697 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 14.824 (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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -362.804497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.804497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.023004 (E_RNA) where: Base-Base interactions energy: -243.279 where: short stacking energy: -105.879 Base-Backbone interact. energy: -0.839 local terms energy: -134.905340 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 16.219 (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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -318.568345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.568345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.066328 (E_RNA) where: Base-Base interactions energy: -225.645 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.715 local terms energy: -107.706696 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 15.498 (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: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -338.210156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.210156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.632470 (E_RNA) where: Base-Base interactions energy: -234.010 where: short stacking energy: -103.302 Base-Backbone interact. energy: 0.632 local terms energy: -125.070920 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 18.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -245.103907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.103907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.882341 (E_RNA) where: Base-Base interactions energy: -176.789 where: short stacking energy: -55.024 Base-Backbone interact. energy: -0.779 local terms energy: -95.314564 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 27.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -473.571999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.571999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.731161 (E_RNA) where: Base-Base interactions energy: -334.714 where: short stacking energy: -143.034 Base-Backbone interact. energy: -0.260 local terms energy: -153.757837 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 15.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -454.491547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.491547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.482543 (E_RNA) where: Base-Base interactions energy: -325.068 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.005 local terms energy: -145.409584 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 15.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -461.034175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.034175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443626 (E_RNA) where: Base-Base interactions energy: -333.178 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.017 local terms energy: -139.249095 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -457.188374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.188374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.593549 (E_RNA) where: Base-Base interactions energy: -325.500 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.088 local terms energy: -148.005831 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 16.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -388.071261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.071261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.868351 (E_RNA) where: Base-Base interactions energy: -286.159 where: short stacking energy: -116.573 Base-Backbone interact. energy: -0.765 local terms energy: -121.943765 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 20.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -399.166959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.166959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.952455 (E_RNA) where: Base-Base interactions energy: -281.454 where: short stacking energy: -125.458 Base-Backbone interact. energy: -0.688 local terms energy: -139.261748 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 21.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -337.463167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.463167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.142691 (E_RNA) where: Base-Base interactions energy: -217.497 where: short stacking energy: -98.089 Base-Backbone interact. energy: -0.265 local terms energy: -136.381421 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 16.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -328.331187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.331187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.273989 (E_RNA) where: Base-Base interactions energy: -229.728 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.711 local terms energy: -123.834006 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 25.943 (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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -305.629249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.629249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.306786 (E_RNA) where: Base-Base interactions energy: -212.704 where: short stacking energy: -99.180 Base-Backbone interact. energy: -1.067 local terms energy: -109.536548 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 17.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -256.502681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.502681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.661836 (E_RNA) where: Base-Base interactions energy: -175.194 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.563 local terms energy: -101.904894 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 21.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -470.611026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.611026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.222558 (E_RNA) where: Base-Base interactions energy: -337.720 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.159 local terms energy: -147.343510 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 14.612 (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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -466.579870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.579870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.425660 (E_RNA) where: Base-Base interactions energy: -315.942 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.126 local terms energy: -165.356980 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 14.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -464.643623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.643623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.664153 (E_RNA) where: Base-Base interactions energy: -322.338 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.168 local terms energy: -157.157859 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 15.021 (S_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: 141 Temperature: 1.050000 Total energy: -451.809479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.809479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.565381 (E_RNA) where: Base-Base interactions energy: -322.453 where: short stacking energy: -133.534 Base-Backbone interact. energy: -1.267 local terms energy: -145.845004 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 17.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -392.413264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.413264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.098259 (E_RNA) where: Base-Base interactions energy: -279.501 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.559 local terms energy: -129.038551 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 16.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -399.759858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.759858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.603285 (E_RNA) where: Base-Base interactions energy: -271.179 where: short stacking energy: -127.463 Base-Backbone interact. energy: -0.309 local terms energy: -146.114965 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 17.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -342.400889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.400889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.958440 (E_RNA) where: Base-Base interactions energy: -240.526 where: short stacking energy: -100.156 Base-Backbone interact. energy: -2.128 local terms energy: -122.304330 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 22.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -317.426463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.426463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.111914 (E_RNA) where: Base-Base interactions energy: -226.084 where: short stacking energy: -103.983 Base-Backbone interact. energy: -0.493 local terms energy: -115.157904 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 23.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -315.049732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.049732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.047124 (E_RNA) where: Base-Base interactions energy: -224.535 where: short stacking energy: -100.252 Base-Backbone interact. energy: 2.370 local terms energy: -113.782038 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 19.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -286.882378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.882378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.970904 (E_RNA) where: Base-Base interactions energy: -200.804 where: short stacking energy: -99.200 Base-Backbone interact. energy: 2.702 local terms energy: -115.868241 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 27.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -478.154700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.129863 (E_RNA) where: Base-Base interactions energy: -336.223 where: short stacking energy: -146.881 Base-Backbone interact. energy: -0.001 local terms energy: -156.905358 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 14.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -464.804043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.804043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.988917 (E_RNA) where: Base-Base interactions energy: -318.675 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.312921 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 13.185 (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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -458.158434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.158434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.978238 (E_RNA) where: Base-Base interactions energy: -311.169 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.108 local terms energy: -164.700908 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 17.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -456.574539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.574539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.150149 (E_RNA) where: Base-Base interactions energy: -314.538 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.109 local terms energy: -158.650159 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 15.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -415.325177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.325177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.750720 (E_RNA) where: Base-Base interactions energy: -279.101 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.298 local terms energy: -149.351597 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 13.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -369.352820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.352820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.794564 (E_RNA) where: Base-Base interactions energy: -241.986 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.539 local terms energy: -142.270316 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 15.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -320.597207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.597207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.080253 (E_RNA) where: Base-Base interactions energy: -219.758 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.309 local terms energy: -126.013329 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 25.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -315.816759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.816759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.730521 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -95.081 Base-Backbone interact. energy: 0.297 local terms energy: -113.204575 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 27.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -351.100447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.100447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.459257 (E_RNA) where: Base-Base interactions energy: -247.410 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.643 local terms energy: -116.406083 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 13.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -266.264651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.264651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.211816 (E_RNA) where: Base-Base interactions energy: -188.535 where: short stacking energy: -69.792 Base-Backbone interact. energy: -0.091 local terms energy: -99.585750 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 21.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -480.070888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.070888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.122083 (E_RNA) where: Base-Base interactions energy: -335.920 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.002 local terms energy: -159.199921 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 15.051 (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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -463.466122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.466122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.710257 (E_RNA) where: Base-Base interactions energy: -327.369 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.368 local terms energy: -153.973348 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 18.244 (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: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -454.516217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.516217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.614811 (E_RNA) where: Base-Base interactions energy: -326.478 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.182 local terms energy: -140.954829 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 13.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -453.293319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.293319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.773698 (E_RNA) where: Base-Base interactions energy: -312.506 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.014 local terms energy: -155.381230 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 14.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -422.265388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.265388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.996886 (E_RNA) where: Base-Base interactions energy: -286.051 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.013 local terms energy: -150.932627 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 14.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -381.777912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.777912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.145533 (E_RNA) where: Base-Base interactions energy: -257.811 where: short stacking energy: -99.547 Base-Backbone interact. energy: -0.455 local terms energy: -145.879528 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 22.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -330.016144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.016144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.655933 (E_RNA) where: Base-Base interactions energy: -230.685 where: short stacking energy: -100.943 Base-Backbone interact. energy: -1.167 local terms energy: -122.803029 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 24.640 (S_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: 143 Temperature: 1.250000 Total energy: -338.689423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.689423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.347933 (E_RNA) where: Base-Base interactions energy: -226.651 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.673 local terms energy: -130.166761 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 18.659 (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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -312.005813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.005813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.618163 (E_RNA) where: Base-Base interactions energy: -204.534 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.190 local terms energy: -129.893847 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 22.612 (S_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: 143 Temperature: 1.350000 Total energy: -291.946461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.946461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.486899 (E_RNA) where: Base-Base interactions energy: -202.017 where: short stacking energy: -77.647 Base-Backbone interact. energy: -0.332 local terms energy: -108.138519 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 18.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -483.991535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.991535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.153624 (E_RNA) where: Base-Base interactions energy: -334.438 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.022 local terms energy: -161.693792 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 12.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -481.604125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.604125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.355349 (E_RNA) where: Base-Base interactions energy: -346.293 where: short stacking energy: -149.615 Base-Backbone interact. energy: 0.807 local terms energy: -150.869027 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 14.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -457.348416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.348416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.834286 (E_RNA) where: Base-Base interactions energy: -319.031 where: short stacking energy: -155.937 Base-Backbone interact. energy: 0.305 local terms energy: -153.747052 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 14.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -450.918484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.918484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.811158 (E_RNA) where: Base-Base interactions energy: -318.041 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.023 local terms energy: -146.746502 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 13.893 (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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -436.287512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.287512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.212979 (E_RNA) where: Base-Base interactions energy: -309.842 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.597 local terms energy: -141.773540 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 15.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -391.909038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.909038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.662458 (E_RNA) where: Base-Base interactions energy: -274.062 where: short stacking energy: -111.284 Base-Backbone interact. energy: -0.773 local terms energy: -136.827107 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 19.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -323.046752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.046752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.945602 (E_RNA) where: Base-Base interactions energy: -218.216 where: short stacking energy: -94.008 Base-Backbone interact. energy: 1.381 local terms energy: -127.111095 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 20.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -338.069707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.069707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.418847 (E_RNA) where: Base-Base interactions energy: -241.722 where: short stacking energy: -105.134 Base-Backbone interact. energy: -0.599 local terms energy: -119.622503 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 23.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -295.627809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.627809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.897309 (E_RNA) where: Base-Base interactions energy: -202.086 where: short stacking energy: -87.087 Base-Backbone interact. energy: 0.068 local terms energy: -116.878753 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 23.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -257.379805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.379805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.783352 (E_RNA) where: Base-Base interactions energy: -180.780 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.157 local terms energy: -101.846006 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 25.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -476.393039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.393039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.274512 (E_RNA) where: Base-Base interactions energy: -330.372 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.013 local terms energy: -160.889945 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 14.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -469.110081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.994318 (E_RNA) where: Base-Base interactions energy: -334.176 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.300 local terms energy: -152.518311 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 17.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -449.184313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.184313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.718824 (E_RNA) where: Base-Base interactions energy: -319.139 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.165 local terms energy: -146.177858 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 14.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -449.373385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.373385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.841019 (E_RNA) where: Base-Base interactions energy: -309.256 where: short stacking energy: -136.668 Base-Backbone interact. energy: -0.813 local terms energy: -155.771832 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 16.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -447.881298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.881298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.152921 (E_RNA) where: Base-Base interactions energy: -319.955 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.165 local terms energy: -144.032313 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 16.272 (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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -382.772009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.772009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.924180 (E_RNA) where: Base-Base interactions energy: -276.952 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.802 local terms energy: -126.170400 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 21.152 (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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -349.501204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.501204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.457187 (E_RNA) where: Base-Base interactions energy: -240.733 where: short stacking energy: -106.298 Base-Backbone interact. energy: 1.951 local terms energy: -127.675627 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 16.956 (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: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -349.914979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.914979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.790410 (E_RNA) where: Base-Base interactions energy: -238.921 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.794 local terms energy: -127.075800 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 16.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -347.146229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.146229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.136959 (E_RNA) where: Base-Base interactions energy: -253.550 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.967 local terms energy: -111.598137 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 17.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -252.523064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.523064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.746503 (E_RNA) where: Base-Base interactions energy: -181.282 where: short stacking energy: -87.857 Base-Backbone interact. energy: -0.369 local terms energy: -104.722835 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 32.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -475.853928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.853928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.916058 (E_RNA) where: Base-Base interactions energy: -334.406 where: short stacking energy: -150.010 Base-Backbone interact. energy: -0.018 local terms energy: -157.492312 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 16.062 (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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -469.775863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.775863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.942360 (E_RNA) where: Base-Base interactions energy: -333.057 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.003 local terms energy: -150.881814 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 14.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -457.148811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.148811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.324082 (E_RNA) where: Base-Base interactions energy: -325.763 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.251 local terms energy: -149.310168 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 18.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -445.966510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.966510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.148820 (E_RNA) where: Base-Base interactions energy: -320.946 where: short stacking energy: -156.190 Base-Backbone interact. energy: 1.544 local terms energy: -139.747262 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 13.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -435.990596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.990596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.039985 (E_RNA) where: Base-Base interactions energy: -302.232 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.007 local terms energy: -154.425694 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 16.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -356.152627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.152627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.845692 (E_RNA) where: Base-Base interactions energy: -252.965 where: short stacking energy: -97.474 Base-Backbone interact. energy: 0.103 local terms energy: -122.984382 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 19.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -336.509958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.509958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.141478 (E_RNA) where: Base-Base interactions energy: -232.333 where: short stacking energy: -102.751 Base-Backbone interact. energy: -0.434 local terms energy: -120.374069 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 16.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -314.375029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.375029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.549377 (E_RNA) where: Base-Base interactions energy: -216.089 where: short stacking energy: -95.531 Base-Backbone interact. energy: 2.198 local terms energy: -117.658949 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 17.174 (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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -336.992047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.992047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.313425 (E_RNA) where: Base-Base interactions energy: -235.798 where: short stacking energy: -104.095 Base-Backbone interact. energy: 0.157 local terms energy: -121.017319 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 19.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -276.253974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.253974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.253203 (E_RNA) where: Base-Base interactions energy: -187.381 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.252 local terms energy: -118.620005 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 29.999 (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: 147 Temperature: 0.900000 Total energy: -492.725029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.725029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.011032 (E_RNA) where: Base-Base interactions energy: -350.679 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.055 local terms energy: -157.276849 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 15.286 (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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -468.715363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.715363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.966064 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.067 local terms energy: -154.040016 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 14.251 (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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -463.285418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.285418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.947441 (E_RNA) where: Base-Base interactions energy: -321.597 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.059 local terms energy: -159.591641 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 17.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -457.560151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.560151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774144 (E_RNA) where: Base-Base interactions energy: -326.381 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.080 local terms energy: -145.381368 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 14.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -444.136769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.136769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.797121 (E_RNA) where: Base-Base interactions energy: -315.970 where: short stacking energy: -149.468 Base-Backbone interact. energy: 0.068 local terms energy: -147.573328 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 18.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -379.412317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.412317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.250334 (E_RNA) where: Base-Base interactions energy: -263.403 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.119 local terms energy: -132.728571 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 16.838 (S_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: 147 Temperature: 1.200000 Total energy: -353.659271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.659271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.569871 (E_RNA) where: Base-Base interactions energy: -241.743 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.753 local terms energy: -128.074394 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 16.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -329.954721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.954721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.878887 (E_RNA) where: Base-Base interactions energy: -219.351 where: short stacking energy: -97.636 Base-Backbone interact. energy: -1.129 local terms energy: -129.532358 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 19.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -290.536447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.536447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.566757 (E_RNA) where: Base-Base interactions energy: -214.075 where: short stacking energy: -93.843 Base-Backbone interact. energy: 0.091 local terms energy: -98.582439 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 22.030 (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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -283.332012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.332012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.394497 (E_RNA) where: Base-Base interactions energy: -193.352 where: short stacking energy: -86.189 Base-Backbone interact. energy: -0.501 local terms energy: -112.541154 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 23.062 (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: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -482.254290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.254290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.052550 (E_RNA) where: Base-Base interactions energy: -336.563 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.015 local terms energy: -163.475238 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 17.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -473.240763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.240763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.254928 (E_RNA) where: Base-Base interactions energy: -332.762 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.124 local terms energy: -156.368170 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 16.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -463.207717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.207717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.844414 (E_RNA) where: Base-Base interactions energy: -317.794 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.286 local terms energy: -160.434856 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 14.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -437.070560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.070560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.413543 (E_RNA) where: Base-Base interactions energy: -302.293 where: short stacking energy: -145.929 Base-Backbone interact. energy: 0.417 local terms energy: -152.585270 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 17.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -462.125581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.125581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.887357 (E_RNA) where: Base-Base interactions energy: -326.494 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.023 local terms energy: -148.369949 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 12.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -379.875501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.875501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.269091 (E_RNA) where: Base-Base interactions energy: -263.036 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.852 local terms energy: -135.380682 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 19.394 (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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -340.866545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.866545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.825163 (E_RNA) where: Base-Base interactions energy: -228.776 where: short stacking energy: -104.055 Base-Backbone interact. energy: -0.071 local terms energy: -127.977552 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 15.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -341.367313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.367313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.044394 (E_RNA) where: Base-Base interactions energy: -237.118 where: short stacking energy: -104.783 Base-Backbone interact. energy: 0.294 local terms energy: -127.220567 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 22.677 (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: 148 Temperature: 1.300000 Total energy: -339.925140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.925140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704522 (E_RNA) where: Base-Base interactions energy: -226.474 where: short stacking energy: -105.377 Base-Backbone interact. energy: -0.117 local terms energy: -129.113363 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 15.779 (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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -279.676840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.676840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.599834 (E_RNA) where: Base-Base interactions energy: -188.044 where: short stacking energy: -82.021 Base-Backbone interact. energy: -0.312 local terms energy: -111.243362 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 19.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -485.504070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.504070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443182 (E_RNA) where: Base-Base interactions energy: -336.081 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.161 local terms energy: -164.200541 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 14.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -461.761382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.761382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.236931 (E_RNA) where: Base-Base interactions energy: -326.449 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.295 local terms energy: -151.492562 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 16.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -474.249935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.249935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.129696 (E_RNA) where: Base-Base interactions energy: -325.347 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.012 local terms energy: -162.561980 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 12.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -455.690781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.690781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.417647 (E_RNA) where: Base-Base interactions energy: -326.757 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.035 local terms energy: -143.625391 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 14.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -438.750876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.750876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.706588 (E_RNA) where: Base-Base interactions energy: -313.995 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.245 local terms energy: -138.491312 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 12.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -367.807458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.807458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.885022 (E_RNA) where: Base-Base interactions energy: -252.005 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.810 local terms energy: -134.069066 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 19.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -382.122872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.122872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.563067 (E_RNA) where: Base-Base interactions energy: -267.703 where: short stacking energy: -116.772 Base-Backbone interact. energy: -0.240 local terms energy: -133.619534 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 19.440 (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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -326.878035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.878035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.261512 (E_RNA) where: Base-Base interactions energy: -212.323 where: short stacking energy: -101.476 Base-Backbone interact. energy: -0.609 local terms energy: -132.329815 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 18.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -287.623469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.623469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.850512 (E_RNA) where: Base-Base interactions energy: -192.590 where: short stacking energy: -96.631 Base-Backbone interact. energy: 0.100 local terms energy: -114.360365 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 19.227 (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: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -265.728786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.728786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.070175 (E_RNA) where: Base-Base interactions energy: -167.604 where: short stacking energy: -77.036 Base-Backbone interact. energy: 0.958 local terms energy: -117.423438 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 18.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -478.570650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.570650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.299984 (E_RNA) where: Base-Base interactions energy: -335.878 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.087 local terms energy: -157.334766 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 14.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -477.811337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.811337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400263 (E_RNA) where: Base-Base interactions energy: -337.996 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.175 local terms energy: -155.673506 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 15.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -480.727765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.727765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.614031 (E_RNA) where: Base-Base interactions energy: -334.868 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.122 local terms energy: -159.623659 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 13.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -452.293092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.293092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.403864 (E_RNA) where: Base-Base interactions energy: -315.536 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.319 local terms energy: -151.548462 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 15.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -440.186287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.186287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.701571 (E_RNA) where: Base-Base interactions energy: -305.715 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.413 local terms energy: -148.573997 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 14.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -366.515348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.515348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.940458 (E_RNA) where: Base-Base interactions energy: -237.054 where: short stacking energy: -106.520 Base-Backbone interact. energy: 0.989 local terms energy: -141.875273 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 11.425 (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: 150 Temperature: 1.200000 Total energy: -366.909742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.909742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.184296 (E_RNA) where: Base-Base interactions energy: -259.145 where: short stacking energy: -109.229 Base-Backbone interact. energy: 0.483 local terms energy: -123.522898 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 15.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -344.614312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.614312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.789942 (E_RNA) where: Base-Base interactions energy: -242.672 where: short stacking energy: -96.426 Base-Backbone interact. energy: 0.754 local terms energy: -116.871919 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 14.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -327.830451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.830451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.484177 (E_RNA) where: Base-Base interactions energy: -225.927 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.321 local terms energy: -119.039073 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 16.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -275.557373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.557373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.371199 (E_RNA) where: Base-Base interactions energy: -184.419 where: short stacking energy: -80.316 Base-Backbone interact. energy: 0.748 local terms energy: -112.700998 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 20.814 (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: 151 Temperature: 0.900000 Total energy: -478.179539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.179539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.541262 (E_RNA) where: Base-Base interactions energy: -333.931 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.008 local terms energy: -161.602867 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 17.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -465.116859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.116859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769381 (E_RNA) where: Base-Base interactions energy: -327.338 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.081 local terms energy: -153.350380 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 15.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -465.518004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.518004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.662277 (E_RNA) where: Base-Base interactions energy: -323.469 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.013 local terms energy: -154.180346 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 12.144 (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: 151 Temperature: 1.050000 Total energy: -449.910900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.609161 (E_RNA) where: Base-Base interactions energy: -317.358 where: short stacking energy: -137.784 Base-Backbone interact. energy: 2.564 local terms energy: -150.104456 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 14.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -443.709100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.709100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.704258 (E_RNA) where: Base-Base interactions energy: -312.339 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.042 local terms energy: -143.322949 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 11.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -362.866167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.866167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.004071 (E_RNA) where: Base-Base interactions energy: -260.814 where: short stacking energy: -113.134 Base-Backbone interact. energy: -0.481 local terms energy: -114.709158 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 13.138 (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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -323.755465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.755465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.863359 (E_RNA) where: Base-Base interactions energy: -219.012 where: short stacking energy: -97.930 Base-Backbone interact. energy: -0.466 local terms energy: -125.384938 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 21.108 (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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -313.109741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.109741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.510032 (E_RNA) where: Base-Base interactions energy: -219.018 where: short stacking energy: -94.173 Base-Backbone interact. energy: 0.721 local terms energy: -114.991722 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 19.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -322.593936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.593936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.953750 (E_RNA) where: Base-Base interactions energy: -217.715 where: short stacking energy: -95.935 Base-Backbone interact. energy: 0.339 local terms energy: -127.577612 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 22.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -277.167715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.167715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.438661 (E_RNA) where: Base-Base interactions energy: -204.225 where: short stacking energy: -81.157 Base-Backbone interact. energy: -0.501 local terms energy: -92.712059 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 20.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -495.740866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.740866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.485560 (E_RNA) where: Base-Base interactions energy: -348.622 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.219 local terms energy: -161.433341 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 13.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -473.148237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.148237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.092364 (E_RNA) where: Base-Base interactions energy: -331.437 where: short stacking energy: -156.030 Base-Backbone interact. energy: 1.097 local terms energy: -158.752193 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 15.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -464.446710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.446710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.630607 (E_RNA) where: Base-Base interactions energy: -321.183 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.008 local terms energy: -155.440102 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 12.184 (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: 152 Temperature: 1.050000 Total energy: -472.438839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.438839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.988543 (E_RNA) where: Base-Base interactions energy: -326.930 where: short stacking energy: -139.747 Base-Backbone interact. energy: -0.201 local terms energy: -161.985040 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 16.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -447.628262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.628262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.458883 (E_RNA) where: Base-Base interactions energy: -307.491 where: short stacking energy: -144.662 Base-Backbone interact. energy: -0.396 local terms energy: -152.572044 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 12.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -379.130199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.130199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.946861 (E_RNA) where: Base-Base interactions energy: -252.085 where: short stacking energy: -123.875 Base-Backbone interact. energy: 0.094 local terms energy: -141.955996 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 14.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -342.107613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.107613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.714170 (E_RNA) where: Base-Base interactions energy: -235.796 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.275 local terms energy: -126.643358 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 20.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -326.685145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.685145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.083206 (E_RNA) where: Base-Base interactions energy: -233.110 where: short stacking energy: -97.854 Base-Backbone interact. energy: 0.489 local terms energy: -112.461912 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 18.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -344.396811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.396811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.460497 (E_RNA) where: Base-Base interactions energy: -240.492 where: short stacking energy: -92.266 Base-Backbone interact. energy: 0.283 local terms energy: -123.251527 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 19.064 (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: 152 Temperature: 1.350000 Total energy: -276.976880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.976880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.633318 (E_RNA) where: Base-Base interactions energy: -184.667 where: short stacking energy: -79.338 Base-Backbone interact. energy: 4.929 local terms energy: -114.895217 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 17.656 (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: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -499.979853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.979853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.695333 (E_RNA) where: Base-Base interactions energy: -341.951 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.029 local terms energy: -172.023227 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -467.036962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.036962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.090350 (E_RNA) where: Base-Base interactions energy: -319.795 where: short stacking energy: -145.856 Base-Backbone interact. energy: -0.003 local terms energy: -159.291965 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 12.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -465.009200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.009200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.056879 (E_RNA) where: Base-Base interactions energy: -334.616 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.001 local terms energy: -145.439762 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 15.048 (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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -448.842688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.842688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.588365 (E_RNA) where: Base-Base interactions energy: -314.088 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.457 local terms energy: -148.043685 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 13.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -452.688021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.688021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.808122 (E_RNA) where: Base-Base interactions energy: -320.794 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.006 local terms energy: -147.007494 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 15.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -325.716554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.716554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.267144 (E_RNA) where: Base-Base interactions energy: -225.541 where: short stacking energy: -104.774 Base-Backbone interact. energy: -0.321 local terms energy: -128.404825 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 28.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -356.873276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.873276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.956529 (E_RNA) where: Base-Base interactions energy: -248.915 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.239 local terms energy: -125.802675 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 18.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -373.218090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.218090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.357851 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.729 local terms energy: -131.143139 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 20.140 (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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -314.366099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.366099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.698934 (E_RNA) where: Base-Base interactions energy: -220.147 where: short stacking energy: -95.488 Base-Backbone interact. energy: 1.680 local terms energy: -114.232043 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 18.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -276.292050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.292050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.569528 (E_RNA) where: Base-Base interactions energy: -179.403 where: short stacking energy: -85.180 Base-Backbone interact. energy: -1.977 local terms energy: -117.580309 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 22.277 (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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -486.445519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.445519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.492101 (E_RNA) where: Base-Base interactions energy: -336.455 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.013 local terms energy: -163.024340 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -469.574692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.574692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.175398 (E_RNA) where: Base-Base interactions energy: -326.736 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.008 local terms energy: -157.431497 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 14.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -447.488185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.488185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.633569 (E_RNA) where: Base-Base interactions energy: -311.425 where: short stacking energy: -134.796 Base-Backbone interact. energy: -0.033 local terms energy: -153.176055 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 17.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -450.528525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.528525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.860043 (E_RNA) where: Base-Base interactions energy: -308.060 where: short stacking energy: -138.131 Base-Backbone interact. energy: -0.172 local terms energy: -155.627462 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 13.332 (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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -454.096223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.096223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.579183 (E_RNA) where: Base-Base interactions energy: -325.925 where: short stacking energy: -140.568 Base-Backbone interact. energy: 0.023 local terms energy: -143.676567 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 15.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -329.139596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.139596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.722153 (E_RNA) where: Base-Base interactions energy: -210.876 where: short stacking energy: -103.510 Base-Backbone interact. energy: -0.492 local terms energy: -133.354076 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 15.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -369.657244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.657244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.405636 (E_RNA) where: Base-Base interactions energy: -264.586 where: short stacking energy: -114.347 Base-Backbone interact. energy: -0.464 local terms energy: -122.355002 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 17.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -336.844726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.844726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.087853 (E_RNA) where: Base-Base interactions energy: -250.377 where: short stacking energy: -109.104 Base-Backbone interact. energy: 3.214 local terms energy: -108.924827 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 19.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -328.314528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.314528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.732872 (E_RNA) where: Base-Base interactions energy: -228.644 where: short stacking energy: -110.192 Base-Backbone interact. energy: 1.711 local terms energy: -122.849601 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 21.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -290.970977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.970977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.279936 (E_RNA) where: Base-Base interactions energy: -199.404 where: short stacking energy: -94.651 Base-Backbone interact. energy: -0.188 local terms energy: -117.703477 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 25.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -479.200991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.373060 (E_RNA) where: Base-Base interactions energy: -332.481 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.090 local terms energy: -161.169281 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 14.172 (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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -465.401286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.401286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.760858 (E_RNA) where: Base-Base interactions energy: -320.767 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.099 local terms energy: -162.894561 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 18.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -454.812385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.812385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.807231 (E_RNA) where: Base-Base interactions energy: -315.162 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.247 local terms energy: -157.397842 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 17.995 (S_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: 155 Temperature: 1.050000 Total energy: -454.105803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.105803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.080416 (E_RNA) where: Base-Base interactions energy: -313.445 where: short stacking energy: -143.022 Base-Backbone interact. energy: -0.239 local terms energy: -158.396162 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 17.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -430.783126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.783126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.914327 (E_RNA) where: Base-Base interactions energy: -298.320 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.319 local terms energy: -143.275031 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 11.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -373.071553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.071553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.610313 (E_RNA) where: Base-Base interactions energy: -264.716 where: short stacking energy: -115.722 Base-Backbone interact. energy: 2.137 local terms energy: -128.031386 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 17.539 (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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -343.991667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.991667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.430404 (E_RNA) where: Base-Base interactions energy: -224.226 where: short stacking energy: -107.361 Base-Backbone interact. energy: -0.180 local terms energy: -140.024225 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 20.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -316.227981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.227981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.049238 (E_RNA) where: Base-Base interactions energy: -213.382 where: short stacking energy: -103.619 Base-Backbone interact. energy: -0.697 local terms energy: -120.970070 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 18.821 (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: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -332.818273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.818273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.937716 (E_RNA) where: Base-Base interactions energy: -227.588 where: short stacking energy: -87.713 Base-Backbone interact. energy: -1.089 local terms energy: -124.260346 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 20.119 (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: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -286.012860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.012860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.205526 (E_RNA) where: Base-Base interactions energy: -191.311 where: short stacking energy: -91.208 Base-Backbone interact. energy: -0.154 local terms energy: -122.740585 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 28.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -475.757357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.757357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.651479 (E_RNA) where: Base-Base interactions energy: -336.439 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.003 local terms energy: -153.210071 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 13.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -472.767599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.767599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.873453 (E_RNA) where: Base-Base interactions energy: -332.996 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.004 local terms energy: -154.486405 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -464.133572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.676404 (E_RNA) where: Base-Base interactions energy: -327.515 where: short stacking energy: -144.432 Base-Backbone interact. energy: 0.811 local terms energy: -149.973086 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 12.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -465.199990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.199990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.132097 (E_RNA) where: Base-Base interactions energy: -317.541 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.008 local terms energy: -162.583163 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 14.932 (S_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: -411.865029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.865029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.537980 (E_RNA) where: Base-Base interactions energy: -288.101 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.067 local terms energy: -138.525174 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 14.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -352.954828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.954828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.630111 (E_RNA) where: Base-Base interactions energy: -253.348 where: short stacking energy: -111.617 Base-Backbone interact. energy: -1.279 local terms energy: -117.002310 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 18.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -335.279043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.279043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.354161 (E_RNA) where: Base-Base interactions energy: -237.979 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.104 local terms energy: -121.897437 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 24.075 (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: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -320.135935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.135935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.616366 (E_RNA) where: Base-Base interactions energy: -206.917 where: short stacking energy: -110.667 Base-Backbone interact. energy: -1.516 local terms energy: -128.183720 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 16.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -334.872105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.872105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.733053 (E_RNA) where: Base-Base interactions energy: -236.477 where: short stacking energy: -105.125 Base-Backbone interact. energy: 0.127 local terms energy: -124.371951 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 21.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.989 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -268.874157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.874157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.261812 (E_RNA) where: Base-Base interactions energy: -187.127 where: short stacking energy: -102.212 Base-Backbone interact. energy: 2.322 local terms energy: -113.456724 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 29.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -476.736883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.736883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.406529 (E_RNA) where: Base-Base interactions energy: -329.573 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.075 local terms energy: -159.758686 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 12.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -465.774798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.774798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.192669 (E_RNA) where: Base-Base interactions energy: -333.023 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.168 local terms energy: -149.433813 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 16.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -469.578962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.578962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.609834 (E_RNA) where: Base-Base interactions energy: -321.627 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.329 local terms energy: -160.653738 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 13.031 (S_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: 157 Temperature: 1.050000 Total energy: -451.019218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.019218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.137944 (E_RNA) where: Base-Base interactions energy: -305.870 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.041 local terms energy: -160.226937 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 15.119 (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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -439.632495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.632495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.979334 (E_RNA) where: Base-Base interactions energy: -310.213 where: short stacking energy: -148.201 Base-Backbone interact. energy: -0.241 local terms energy: -150.850917 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 21.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -349.263492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.263492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.613871 (E_RNA) where: Base-Base interactions energy: -232.027 where: short stacking energy: -103.068 Base-Backbone interact. energy: 1.550 local terms energy: -141.300805 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 21.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -320.582005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.582005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.285871 (E_RNA) where: Base-Base interactions energy: -211.768 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.809 local terms energy: -125.709468 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 17.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -354.734924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.734924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.394726 (E_RNA) where: Base-Base interactions energy: -248.049 where: short stacking energy: -106.007 Base-Backbone interact. energy: 0.194 local terms energy: -121.540690 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -301.101402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.101402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.718245 (E_RNA) where: Base-Base interactions energy: -201.257 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.158 local terms energy: -124.302984 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 24.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -280.284451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.284451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.535453 (E_RNA) where: Base-Base interactions energy: -187.498 where: short stacking energy: -85.274 Base-Backbone interact. energy: 0.385 local terms energy: -109.422926 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 16.251 (S_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: 158 Temperature: 0.900000 Total energy: -483.902105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.902105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.728805 (E_RNA) where: Base-Base interactions energy: -348.092 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.345 local terms energy: -155.941329 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 18.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -470.894260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.894260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.909805 (E_RNA) where: Base-Base interactions energy: -322.565 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.001 local terms energy: -161.343725 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 13.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -480.336956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.336956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.658794 (E_RNA) where: Base-Base interactions energy: -332.633 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.505 local terms energy: -161.520560 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 14.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -456.434046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.434046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.345791 (E_RNA) where: Base-Base interactions energy: -320.561 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.438 local terms energy: -155.346325 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 19.912 (S_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: 158 Temperature: 1.100000 Total energy: -370.842931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.842931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.113898 (E_RNA) where: Base-Base interactions energy: -259.369 where: short stacking energy: -113.760 Base-Backbone interact. energy: -1.097 local terms energy: -131.235742 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 20.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -407.064597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.064597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.992448 (E_RNA) where: Base-Base interactions energy: -286.202 where: short stacking energy: -131.901 Base-Backbone interact. energy: -0.404 local terms energy: -139.386136 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 18.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -383.399982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.399982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.887124 (E_RNA) where: Base-Base interactions energy: -266.306 where: short stacking energy: -119.460 Base-Backbone interact. energy: -1.035 local terms energy: -134.722328 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 18.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -295.935069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.935069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.898755 (E_RNA) where: Base-Base interactions energy: -209.764 where: short stacking energy: -87.075 Base-Backbone interact. energy: -1.510 local terms energy: -107.624715 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 22.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -311.734901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.734901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.152181 (E_RNA) where: Base-Base interactions energy: -201.892 where: short stacking energy: -92.912 Base-Backbone interact. energy: -1.506 local terms energy: -124.753890 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 16.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -281.462110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.462110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.887210 (E_RNA) where: Base-Base interactions energy: -190.674 where: short stacking energy: -86.034 Base-Backbone interact. energy: -0.053 local terms energy: -115.160732 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 24.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -484.400409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.400409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.781840 (E_RNA) where: Base-Base interactions energy: -336.599 where: short stacking energy: -157.446 Base-Backbone interact. energy: 0.190 local terms energy: -161.372565 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 13.381 (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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -464.465028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.465028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.276839 (E_RNA) where: Base-Base interactions energy: -318.344 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.005 local terms energy: -163.005792 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 16.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -480.094662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.094662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.635500 (E_RNA) where: Base-Base interactions energy: -339.286 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.610 local terms energy: -153.739179 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 13.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -450.304325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.304325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.044253 (E_RNA) where: Base-Base interactions energy: -320.417 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.006 local terms energy: -146.621182 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 16.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -400.993382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.993382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.191173 (E_RNA) where: Base-Base interactions energy: -285.890 where: short stacking energy: -112.227 Base-Backbone interact. energy: -0.371 local terms energy: -130.929712 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 16.198 (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: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -406.886817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.886817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.826904 (E_RNA) where: Base-Base interactions energy: -286.046 where: short stacking energy: -115.636 Base-Backbone interact. energy: -2.141 local terms energy: -137.765359 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 18.940 (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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -396.945330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.945330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.115378 (E_RNA) where: Base-Base interactions energy: -259.939 where: short stacking energy: -131.176 Base-Backbone interact. energy: -0.043 local terms energy: -153.133234 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 16.170 (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: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -353.547015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.547015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.744823 (E_RNA) where: Base-Base interactions energy: -236.777 where: short stacking energy: -101.166 Base-Backbone interact. energy: 0.940 local terms energy: -134.944756 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 17.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -292.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.295463 (E_RNA) where: Base-Base interactions energy: -206.112 where: short stacking energy: -94.033 Base-Backbone interact. energy: -0.625 local terms energy: -113.558765 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 27.326 (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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -304.809520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.809520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.166889 (E_RNA) where: Base-Base interactions energy: -226.584 where: short stacking energy: -90.891 Base-Backbone interact. energy: 1.763 local terms energy: -97.346745 where: bonds (distance) C4'-P energy: -5.755 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 17.357 (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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -480.571193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.571193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.160040 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.494 local terms energy: -163.849943 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 13.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -469.290371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.290371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.374277 (E_RNA) where: Base-Base interactions energy: -327.010 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.001 local terms energy: -158.662931 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 13.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -469.667612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.667612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.670470 (E_RNA) where: Base-Base interactions energy: -315.795 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.013 local terms energy: -168.862210 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 15.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -429.749077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.749077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.426522 (E_RNA) where: Base-Base interactions energy: -306.000 where: short stacking energy: -127.437 Base-Backbone interact. energy: -0.184 local terms energy: -138.242424 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 14.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -404.641841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.641841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.120289 (E_RNA) where: Base-Base interactions energy: -286.938 where: short stacking energy: -123.044 Base-Backbone interact. energy: -1.074 local terms energy: -133.511312 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 15.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -398.193628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.193628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.931026 (E_RNA) where: Base-Base interactions energy: -280.493 where: short stacking energy: -110.487 Base-Backbone interact. energy: -0.128 local terms energy: -136.310017 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 18.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -400.285635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.285635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.615739 (E_RNA) where: Base-Base interactions energy: -288.023 where: short stacking energy: -117.510 Base-Backbone interact. energy: -1.263 local terms energy: -126.883441 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 15.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -387.500376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.500376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.084019 (E_RNA) where: Base-Base interactions energy: -252.213 where: short stacking energy: -124.445 Base-Backbone interact. energy: -0.318 local terms energy: -153.553322 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 18.584 (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: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -315.409046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.409046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.780724 (E_RNA) where: Base-Base interactions energy: -228.293 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.705 local terms energy: -107.783434 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 21.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -309.424484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.424484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.208179 (E_RNA) where: Base-Base interactions energy: -224.948 where: short stacking energy: -94.801 Base-Backbone interact. energy: 0.347 local terms energy: -107.607163 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 22.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -484.266191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.266191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.667974 (E_RNA) where: Base-Base interactions energy: -346.511 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.153 local terms energy: -155.480131 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 15.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -467.231076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.231076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.486919 (E_RNA) where: Base-Base interactions energy: -323.850 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.003 local terms energy: -157.633746 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 14.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -469.197228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.197228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.165414 (E_RNA) where: Base-Base interactions energy: -328.675 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.003 local terms energy: -153.487149 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 12.968 (S_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: 161 Temperature: 1.050000 Total energy: -395.032721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.032721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.847555 (E_RNA) where: Base-Base interactions energy: -272.856 where: short stacking energy: -130.717 Base-Backbone interact. energy: -1.474 local terms energy: -138.517520 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 17.815 (S_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: 161 Temperature: 1.100000 Total energy: -422.385355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.385355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.882128 (E_RNA) where: Base-Base interactions energy: -310.856 where: short stacking energy: -132.958 Base-Backbone interact. energy: 0.428 local terms energy: -129.454823 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 17.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -399.671923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.671923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.418837 (E_RNA) where: Base-Base interactions energy: -281.766 where: short stacking energy: -114.736 Base-Backbone interact. energy: -1.109 local terms energy: -134.544219 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 17.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -383.350702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.350702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.104802 (E_RNA) where: Base-Base interactions energy: -282.352 where: short stacking energy: -109.458 Base-Backbone interact. energy: 3.550 local terms energy: -121.384933 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 16.754 (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: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -388.623544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.623544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.218989 (E_RNA) where: Base-Base interactions energy: -273.236 where: short stacking energy: -130.736 Base-Backbone interact. energy: 0.103 local terms energy: -126.085895 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 10.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -299.393737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.393737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.505781 (E_RNA) where: Base-Base interactions energy: -217.075 where: short stacking energy: -91.267 Base-Backbone interact. energy: -1.183 local terms energy: -105.247422 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 24.112 (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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -318.413924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.413924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.558532 (E_RNA) where: Base-Base interactions energy: -235.359 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.182 local terms energy: -105.017267 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 22.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -477.784101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.961054 (E_RNA) where: Base-Base interactions energy: -328.449 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.041 local terms energy: -165.471037 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 16.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -472.999538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.999538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.423040 (E_RNA) where: Base-Base interactions energy: -337.372 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.030 local terms energy: -153.021072 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 17.424 (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: 162 Temperature: 1.000000 Total energy: -465.636920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.636920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.110556 (E_RNA) where: Base-Base interactions energy: -314.863 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.003 local terms energy: -164.469409 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 13.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -410.711964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.711964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.256756 (E_RNA) where: Base-Base interactions energy: -268.230 where: short stacking energy: -127.843 Base-Backbone interact. energy: -0.530 local terms energy: -156.749506 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -398.999252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.999252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.930225 (E_RNA) where: Base-Base interactions energy: -280.287 where: short stacking energy: -117.257 Base-Backbone interact. energy: 3.885 local terms energy: -138.528343 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 15.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -423.519562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.519562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.909225 (E_RNA) where: Base-Base interactions energy: -299.218 where: short stacking energy: -125.405 Base-Backbone interact. energy: -0.261 local terms energy: -142.430559 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 18.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -380.781501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.781501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.888292 (E_RNA) where: Base-Base interactions energy: -272.235 where: short stacking energy: -134.739 Base-Backbone interact. energy: 2.260 local terms energy: -126.913213 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 16.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -341.484629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.484629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.082770 (E_RNA) where: Base-Base interactions energy: -260.023 where: short stacking energy: -93.234 Base-Backbone interact. energy: -0.665 local terms energy: -105.700791 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 23.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -336.337787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.337787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.809754 (E_RNA) where: Base-Base interactions energy: -243.763 where: short stacking energy: -105.193 Base-Backbone interact. energy: 1.331 local terms energy: -113.377510 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 19.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -290.941058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.941058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.731593 (E_RNA) where: Base-Base interactions energy: -204.893 where: short stacking energy: -99.545 Base-Backbone interact. energy: -1.328 local terms energy: -109.510941 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 24.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -475.066705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.066705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.281812 (E_RNA) where: Base-Base interactions energy: -325.673 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.033 local terms energy: -164.576461 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 15.215 (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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -477.186416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.186416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.568880 (E_RNA) where: Base-Base interactions energy: -334.599 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.021 local terms energy: -156.948824 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 14.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -441.800129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.800129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.052714 (E_RNA) where: Base-Base interactions energy: -306.442 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.108 local terms energy: -147.503555 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 12.253 (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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -402.439161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.439161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.862171 (E_RNA) where: Base-Base interactions energy: -273.013 where: short stacking energy: -126.711 Base-Backbone interact. energy: -1.260 local terms energy: -148.589065 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 20.423 (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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -397.384704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.384704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.757382 (E_RNA) where: Base-Base interactions energy: -275.560 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.456 local terms energy: -135.741739 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 14.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -432.673367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.673367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.686161 (E_RNA) where: Base-Base interactions energy: -307.028 where: short stacking energy: -138.140 Base-Backbone interact. energy: 2.197 local terms energy: -146.854934 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 19.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -370.357076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.357076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133484 (E_RNA) where: Base-Base interactions energy: -262.500 where: short stacking energy: -122.863 Base-Backbone interact. energy: -0.072 local terms energy: -127.562027 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -329.046981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.046981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.922218 (E_RNA) where: Base-Base interactions energy: -220.812 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.248 local terms energy: -125.863086 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 17.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -331.182889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.182889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.020154 (E_RNA) where: Base-Base interactions energy: -228.884 where: short stacking energy: -89.838 Base-Backbone interact. energy: 0.680 local terms energy: -121.878923 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -294.091582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.091582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.526395 (E_RNA) where: Base-Base interactions energy: -207.316 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.432 local terms energy: -113.778936 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 27.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -486.340663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.340663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.994911 (E_RNA) where: Base-Base interactions energy: -339.607 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.245 local terms energy: -160.142736 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 13.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -469.665200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.665200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769790 (E_RNA) where: Base-Base interactions energy: -318.233 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.242 local terms energy: -162.294486 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 11.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -436.149169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.149169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.939226 (E_RNA) where: Base-Base interactions energy: -294.865 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.048 local terms energy: -156.025815 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 14.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -392.945763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.945763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.343968 (E_RNA) where: Base-Base interactions energy: -281.770 where: short stacking energy: -120.750 Base-Backbone interact. energy: 0.364 local terms energy: -129.970531 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 18.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -437.005024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.005024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.391864 (E_RNA) where: Base-Base interactions energy: -308.401 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.004 local terms energy: -149.986488 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 21.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -393.672879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.672879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.279338 (E_RNA) where: Base-Base interactions energy: -278.214 where: short stacking energy: -115.607 Base-Backbone interact. energy: -1.644 local terms energy: -131.421487 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 17.606 (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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -392.705612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.705612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.347358 (E_RNA) where: Base-Base interactions energy: -279.182 where: short stacking energy: -121.257 Base-Backbone interact. energy: -0.151 local terms energy: -131.013874 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 17.642 (S_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: 164 Temperature: 1.250000 Total energy: -356.602297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.602297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.807492 (E_RNA) where: Base-Base interactions energy: -246.564 where: short stacking energy: -116.711 Base-Backbone interact. energy: -0.365 local terms energy: -122.879120 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 13.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -327.208050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.208050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.619465 (E_RNA) where: Base-Base interactions energy: -237.505 where: short stacking energy: -102.844 Base-Backbone interact. energy: -0.514 local terms energy: -108.710864 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 18.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -260.593508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.593508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.151912 (E_RNA) where: Base-Base interactions energy: -167.587 where: short stacking energy: -72.350 Base-Backbone interact. energy: -0.136 local terms energy: -116.428616 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 23.558 (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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -479.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.680908 (E_RNA) where: Base-Base interactions energy: -335.447 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.032 local terms energy: -158.201418 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 14.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -442.787059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.787059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.815685 (E_RNA) where: Base-Base interactions energy: -305.180 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.028 local terms energy: -149.608068 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 12.029 (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: 165 Temperature: 1.000000 Total energy: -456.156252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.156252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.129115 (E_RNA) where: Base-Base interactions energy: -329.058 where: short stacking energy: -142.594 Base-Backbone interact. energy: -0.013 local terms energy: -144.058267 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 16.973 (S_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: 165 Temperature: 1.050000 Total energy: -439.775939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.775939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.219638 (E_RNA) where: Base-Base interactions energy: -301.817 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.001 local terms energy: -157.402282 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 19.444 (S_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: 165 Temperature: 1.100000 Total energy: -405.321498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.321498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.687212 (E_RNA) where: Base-Base interactions energy: -293.242 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.231 local terms energy: -127.430537 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 15.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -427.812609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.812609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.638791 (E_RNA) where: Base-Base interactions energy: -307.221 where: short stacking energy: -138.845 Base-Backbone interact. energy: -0.089 local terms energy: -136.328690 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 15.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -350.306182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.306182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.371524 (E_RNA) where: Base-Base interactions energy: -247.449 where: short stacking energy: -110.142 Base-Backbone interact. energy: 0.592 local terms energy: -122.515335 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 19.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -343.052437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.052437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.000207 (E_RNA) where: Base-Base interactions energy: -245.591 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.212 local terms energy: -118.289744 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 19.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -347.677764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.677764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.950147 (E_RNA) where: Base-Base interactions energy: -241.227 where: short stacking energy: -114.038 Base-Backbone interact. energy: 0.061 local terms energy: -120.783884 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 14.272 (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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -253.333768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.333768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.480408 (E_RNA) where: Base-Base interactions energy: -177.286 where: short stacking energy: -74.657 Base-Backbone interact. energy: -0.100 local terms energy: -100.094750 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 24.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -479.939712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.939712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.117212 (E_RNA) where: Base-Base interactions energy: -328.471 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.589 local terms energy: -164.056918 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 13.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -473.750000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.750000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.094682 (E_RNA) where: Base-Base interactions energy: -325.753 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.125 local terms energy: -160.215887 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 12.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -440.839153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.839153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.820349 (E_RNA) where: Base-Base interactions energy: -310.743 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.003 local terms energy: -146.073974 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 15.981 (S_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: 166 Temperature: 1.050000 Total energy: -450.835642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.835642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.067280 (E_RNA) where: Base-Base interactions energy: -322.972 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.305 local terms energy: -143.790502 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 16.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -429.958343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.958343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.740001 (E_RNA) where: Base-Base interactions energy: -297.061 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.079 local terms energy: -149.599746 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 16.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -373.948536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.948536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.634008 (E_RNA) where: Base-Base interactions energy: -256.568 where: short stacking energy: -114.539 Base-Backbone interact. energy: 0.250 local terms energy: -135.373810 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 17.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -356.107930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.107930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.209910 (E_RNA) where: Base-Base interactions energy: -246.206 where: short stacking energy: -105.777 Base-Backbone interact. energy: -1.447 local terms energy: -128.832940 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 19.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -344.596094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.596094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.852486 (E_RNA) where: Base-Base interactions energy: -246.530 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.363 local terms energy: -118.687832 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 20.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -293.628149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.628149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.985807 (E_RNA) where: Base-Base interactions energy: -189.061 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.070 local terms energy: -124.854320 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 20.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -320.245050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.245050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.498068 (E_RNA) where: Base-Base interactions energy: -218.499 where: short stacking energy: -108.121 Base-Backbone interact. energy: -0.219 local terms energy: -118.780045 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 17.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -484.932642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337574 (E_RNA) where: Base-Base interactions energy: -343.358 where: short stacking energy: -154.702 Base-Backbone interact. energy: 0.158 local terms energy: -158.137159 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 16.405 (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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -491.971833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.971833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.272928 (E_RNA) where: Base-Base interactions energy: -340.082 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.000 local terms energy: -165.190841 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 13.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -446.622566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.622566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.088384 (E_RNA) where: Base-Base interactions energy: -316.434 where: short stacking energy: -147.087 Base-Backbone interact. energy: -0.010 local terms energy: -146.644178 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 16.466 (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: 167 Temperature: 1.050000 Total energy: -455.827343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.827343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.946165 (E_RNA) where: Base-Base interactions energy: -319.644 where: short stacking energy: -140.620 Base-Backbone interact. energy: -0.022 local terms energy: -154.279984 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 18.119 (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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -433.037436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.037436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.922629 (E_RNA) where: Base-Base interactions energy: -295.050 where: short stacking energy: -138.606 Base-Backbone interact. energy: 0.115 local terms energy: -153.987489 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 15.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -383.372110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.372110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.791737 (E_RNA) where: Base-Base interactions energy: -269.669 where: short stacking energy: -120.959 Base-Backbone interact. energy: -0.567 local terms energy: -129.556187 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 16.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -375.018910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.018910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.498132 (E_RNA) where: Base-Base interactions energy: -263.092 where: short stacking energy: -119.889 Base-Backbone interact. energy: -1.171 local terms energy: -126.849424 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 15.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -347.104537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.104537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.501714 (E_RNA) where: Base-Base interactions energy: -253.069 where: short stacking energy: -113.066 Base-Backbone interact. energy: 0.669 local terms energy: -115.382547 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 19.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -280.297279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.297279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.751459 (E_RNA) where: Base-Base interactions energy: -192.515 where: short stacking energy: -86.791 Base-Backbone interact. energy: -0.988 local terms energy: -111.248174 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 24.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -317.986172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.986172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.058334 (E_RNA) where: Base-Base interactions energy: -213.323 where: short stacking energy: -99.106 Base-Backbone interact. energy: -0.291 local terms energy: -124.444312 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 20.072 (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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -490.329449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.329449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.252381 (E_RNA) where: Base-Base interactions energy: -336.987 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.001 local terms energy: -168.265250 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 14.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -468.860603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.860603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.466751 (E_RNA) where: Base-Base interactions energy: -330.824 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.170 local terms energy: -154.472821 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 16.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -463.088109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.088109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.629970 (E_RNA) where: Base-Base interactions energy: -319.451 where: short stacking energy: -138.913 Base-Backbone interact. energy: 0.539 local terms energy: -160.718795 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 16.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -441.454090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.454090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.478775 (E_RNA) where: Base-Base interactions energy: -306.083 where: short stacking energy: -141.721 Base-Backbone interact. energy: -0.110 local terms energy: -153.286361 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 18.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -428.329436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.329436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.702983 (E_RNA) where: Base-Base interactions energy: -307.309 where: short stacking energy: -131.611 Base-Backbone interact. energy: 5.118 local terms energy: -140.512788 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 14.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -381.533535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.533535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.256369 (E_RNA) where: Base-Base interactions energy: -256.210 where: short stacking energy: -115.644 Base-Backbone interact. energy: -1.049 local terms energy: -141.996551 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 17.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -354.353712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.353712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.309302 (E_RNA) where: Base-Base interactions energy: -244.809 where: short stacking energy: -105.582 Base-Backbone interact. energy: -1.540 local terms energy: -132.960822 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 24.956 (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: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -348.070296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.070296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.902286 (E_RNA) where: Base-Base interactions energy: -256.828 where: short stacking energy: -102.885 Base-Backbone interact. energy: 0.320 local terms energy: -108.393754 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 16.832 (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: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -384.715934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.715934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.675963 (E_RNA) where: Base-Base interactions energy: -271.652 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.667 local terms energy: -130.356772 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 17.960 (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: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -261.891690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.891690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.869940 (E_RNA) where: Base-Base interactions energy: -170.685 where: short stacking energy: -83.434 Base-Backbone interact. energy: 0.098 local terms energy: -116.282468 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 24.978 (S_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: 169 Temperature: 0.900000 Total energy: -488.029713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.029713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.185092 (E_RNA) where: Base-Base interactions energy: -339.561 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.001 local terms energy: -162.623669 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 14.155 (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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -475.690641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.690641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.962804 (E_RNA) where: Base-Base interactions energy: -338.257 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.002 local terms energy: -154.703509 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 17.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -444.948383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.948383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.345396 (E_RNA) where: Base-Base interactions energy: -318.889 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.004 local terms energy: -144.529576 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 17.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -440.451944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.451944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.692821 (E_RNA) where: Base-Base interactions energy: -316.360 where: short stacking energy: -133.167 Base-Backbone interact. energy: -0.081 local terms energy: -141.252362 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 17.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -420.360526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.360526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.095340 (E_RNA) where: Base-Base interactions energy: -313.280 where: short stacking energy: -142.127 Base-Backbone interact. energy: -0.058 local terms energy: -123.756984 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 16.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -389.435775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.435775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.442467 (E_RNA) where: Base-Base interactions energy: -279.566 where: short stacking energy: -113.229 Base-Backbone interact. energy: -0.249 local terms energy: -127.841391 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 18.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -360.685623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.685623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.908074 (E_RNA) where: Base-Base interactions energy: -256.693 where: short stacking energy: -110.453 Base-Backbone interact. energy: -0.837 local terms energy: -128.377580 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 25.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -372.554323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.554323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.536850 (E_RNA) where: Base-Base interactions energy: -267.784 where: short stacking energy: -122.892 Base-Backbone interact. energy: -0.134 local terms energy: -119.619596 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 14.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -349.405486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.405486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.317334 (E_RNA) where: Base-Base interactions energy: -249.153 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.714 local terms energy: -117.450832 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 17.912 (S_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: -290.001479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.001479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.347011 (E_RNA) where: Base-Base interactions energy: -187.112 where: short stacking energy: -95.092 Base-Backbone interact. energy: 0.362 local terms energy: -127.597389 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 24.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -468.113148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.113148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.149501 (E_RNA) where: Base-Base interactions energy: -315.284 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.052 local terms energy: -170.813235 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 18.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -476.420138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.420138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946680 (E_RNA) where: Base-Base interactions energy: -338.003 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.125 local terms energy: -151.818948 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 13.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -464.735990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.735990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.983073 (E_RNA) where: Base-Base interactions energy: -321.659 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.035 local terms energy: -153.288837 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 10.247 (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: 170 Temperature: 1.050000 Total energy: -440.306458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.306458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.286259 (E_RNA) where: Base-Base interactions energy: -308.191 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.127 local terms energy: -144.968703 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 12.980 (S_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: 170 Temperature: 1.100000 Total energy: -414.973507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.973507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.994699 (E_RNA) where: Base-Base interactions energy: -286.663 where: short stacking energy: -129.108 Base-Backbone interact. energy: 1.354 local terms energy: -143.685169 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 14.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -405.455996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.455996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.417052 (E_RNA) where: Base-Base interactions energy: -270.811 where: short stacking energy: -119.577 Base-Backbone interact. energy: -1.803 local terms energy: -148.802954 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 15.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -337.251675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.251675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.421645 (E_RNA) where: Base-Base interactions energy: -246.099 where: short stacking energy: -124.423 Base-Backbone interact. energy: -0.298 local terms energy: -111.024245 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 20.170 (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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -327.626430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.626430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.725859 (E_RNA) where: Base-Base interactions energy: -228.191 where: short stacking energy: -111.944 Base-Backbone interact. energy: -0.391 local terms energy: -118.144132 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 19.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -317.053057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.053057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.221876 (E_RNA) where: Base-Base interactions energy: -230.550 where: short stacking energy: -108.251 Base-Backbone interact. energy: -0.025 local terms energy: -103.646652 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 17.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -293.403416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.403416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.260101 (E_RNA) where: Base-Base interactions energy: -196.501 where: short stacking energy: -85.307 Base-Backbone interact. energy: 1.117 local terms energy: -113.876214 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 15.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -483.317905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.317905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.382242 (E_RNA) where: Base-Base interactions energy: -338.744 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.023 local terms energy: -161.877317 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 17.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -468.695569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.695569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.762187 (E_RNA) where: Base-Base interactions energy: -329.384 where: short stacking energy: -147.730 Base-Backbone interact. energy: 0.169 local terms energy: -155.546805 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 16.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -448.318230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.318230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.348347 (E_RNA) where: Base-Base interactions energy: -304.576 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.187 local terms energy: -155.585922 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -454.007708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.007708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.201819 (E_RNA) where: Base-Base interactions energy: -323.801 where: short stacking energy: -134.905 Base-Backbone interact. energy: -0.003 local terms energy: -145.398103 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 15.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -423.481024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.481024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.084627 (E_RNA) where: Base-Base interactions energy: -296.558 where: short stacking energy: -136.449 Base-Backbone interact. energy: -0.007 local terms energy: -141.520138 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 14.604 (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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -412.601011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.601011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.775383 (E_RNA) where: Base-Base interactions energy: -294.536 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.883 local terms energy: -132.355988 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 15.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -360.246435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.246435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.059091 (E_RNA) where: Base-Base interactions energy: -258.015 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.005 local terms energy: -120.039076 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 17.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -331.755667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.755667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.789897 (E_RNA) where: Base-Base interactions energy: -225.092 where: short stacking energy: -111.323 Base-Backbone interact. energy: -0.295 local terms energy: -123.403285 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 17.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -339.699786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.699786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.480935 (E_RNA) where: Base-Base interactions energy: -233.235 where: short stacking energy: -107.119 Base-Backbone interact. energy: -1.118 local terms energy: -125.128175 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 19.781 (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: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -341.802811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.802811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.163180 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -110.102 Base-Backbone interact. energy: 0.388 local terms energy: -112.013650 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 22.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -476.101104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.101104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.286302 (E_RNA) where: Base-Base interactions energy: -330.351 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.042 local terms energy: -164.147190 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -471.731557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.731557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.335516 (E_RNA) where: Base-Base interactions energy: -323.185 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.020 local terms energy: -161.130680 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 12.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -444.609184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.609184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.033566 (E_RNA) where: Base-Base interactions energy: -308.964 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.014 local terms energy: -152.104417 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 16.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -436.433371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.433371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.257179 (E_RNA) where: Base-Base interactions energy: -294.932 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.672 local terms energy: -155.850641 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 14.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -392.596434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.596434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.602450 (E_RNA) where: Base-Base interactions energy: -277.465 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.661 local terms energy: -133.476375 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 19.006 (S_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: 172 Temperature: 1.150000 Total energy: -411.420623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.420623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821982 (E_RNA) where: Base-Base interactions energy: -287.238 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.099 local terms energy: -136.484120 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 12.401 (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: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -348.731897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.731897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.806462 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.448 local terms energy: -111.476154 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 21.075 (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: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -332.848430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.848430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.927768 (E_RNA) where: Base-Base interactions energy: -227.328 where: short stacking energy: -96.333 Base-Backbone interact. energy: -1.163 local terms energy: -121.940574 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 17.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -348.911481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.911481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.886390 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.196 local terms energy: -123.272215 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 17.975 (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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -325.480466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.480466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.535334 (E_RNA) where: Base-Base interactions energy: -215.241 where: short stacking energy: -90.806 Base-Backbone interact. energy: 0.882 local terms energy: -130.176923 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 19.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -487.494228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.494228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548146 (E_RNA) where: Base-Base interactions energy: -338.235 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.210 local terms energy: -163.102857 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 14.054 (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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -471.783528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.783528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.027212 (E_RNA) where: Base-Base interactions energy: -328.590 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.334 local terms energy: -156.102952 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 13.244 (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: 173 Temperature: 1.000000 Total energy: -457.009223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.009223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.551889 (E_RNA) where: Base-Base interactions energy: -305.809 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.088 local terms energy: -168.741785 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 14.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -418.345219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.345219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.379342 (E_RNA) where: Base-Base interactions energy: -288.362 where: short stacking energy: -132.844 Base-Backbone interact. energy: 1.480 local terms energy: -149.497167 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 18.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -422.725533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.725533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.151101 (E_RNA) where: Base-Base interactions energy: -296.948 where: short stacking energy: -140.330 Base-Backbone interact. energy: 0.764 local terms energy: -139.034323 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 12.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -404.654872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.654872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.461587 (E_RNA) where: Base-Base interactions energy: -297.283 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.167 local terms energy: -124.012355 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 16.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -361.307795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.307795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.524924 (E_RNA) where: Base-Base interactions energy: -250.936 where: short stacking energy: -116.771 Base-Backbone interact. energy: 0.666 local terms energy: -131.255055 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 20.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -379.512185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.512185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.025648 (E_RNA) where: Base-Base interactions energy: -280.180 where: short stacking energy: -106.816 Base-Backbone interact. energy: 2.083 local terms energy: -119.928226 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 18.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -283.508573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.508573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.551722 (E_RNA) where: Base-Base interactions energy: -195.784 where: short stacking energy: -93.284 Base-Backbone interact. energy: -1.016 local terms energy: -106.751582 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 20.043 (S_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: 173 Temperature: 1.350000 Total energy: -343.888563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.888563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.938875 (E_RNA) where: Base-Base interactions energy: -231.016 where: short stacking energy: -97.173 Base-Backbone interact. energy: -0.701 local terms energy: -127.222430 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 15.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -482.494991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.494991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.224392 (E_RNA) where: Base-Base interactions energy: -330.173 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.024 local terms energy: -165.324588 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 12.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -473.007025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.007025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.211752 (E_RNA) where: Base-Base interactions energy: -326.993 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.470 local terms energy: -164.197406 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 16.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -439.415467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.415467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.352884 (E_RNA) where: Base-Base interactions energy: -308.133 where: short stacking energy: -131.354 Base-Backbone interact. energy: 0.248 local terms energy: -147.467954 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 15.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -454.732990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.732990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.469986 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -150.061 Base-Backbone interact. energy: 0.176 local terms energy: -154.694499 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 15.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -438.937031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.937031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.604325 (E_RNA) where: Base-Base interactions energy: -303.298 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.022 local terms energy: -147.284392 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 11.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -418.755020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.755020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.747961 (E_RNA) where: Base-Base interactions energy: -292.290 where: short stacking energy: -142.537 Base-Backbone interact. energy: -0.015 local terms energy: -143.455130 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 16.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -369.598764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.598764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.107331 (E_RNA) where: Base-Base interactions energy: -254.763 where: short stacking energy: -109.335 Base-Backbone interact. energy: 0.009 local terms energy: -133.353518 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 18.509 (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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -353.059599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.059599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.772776 (E_RNA) where: Base-Base interactions energy: -251.556 where: short stacking energy: -106.640 Base-Backbone interact. energy: -2.120 local terms energy: -124.812342 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 22.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -352.858389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.858389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.635785 (E_RNA) where: Base-Base interactions energy: -254.285 where: short stacking energy: -115.494 Base-Backbone interact. energy: 0.540 local terms energy: -114.890693 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 15.777 (S_DIST_RNA) chem. 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: -331.429824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.429824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.768467 (E_RNA) where: Base-Base interactions energy: -233.626 where: short stacking energy: -110.139 Base-Backbone interact. energy: -0.282 local terms energy: -113.860444 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 16.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -484.486684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.486684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.498402 (E_RNA) where: Base-Base interactions energy: -336.098 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.002 local terms energy: -162.398052 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 14.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -469.436948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.436948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.012008 (E_RNA) where: Base-Base interactions energy: -324.439 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.417 local terms energy: -163.892620 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 16.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -432.535827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.535827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.441609 (E_RNA) where: Base-Base interactions energy: -302.084 where: short stacking energy: -116.431 Base-Backbone interact. energy: -0.652 local terms energy: -146.798993 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 16.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -448.070988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.070988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.612742 (E_RNA) where: Base-Base interactions energy: -320.289 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.199 local terms energy: -146.676509 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 18.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -424.799559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.799559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.934310 (E_RNA) where: Base-Base interactions energy: -299.094 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.242 local terms energy: -141.598562 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 16.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -431.562783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.562783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.243654 (E_RNA) where: Base-Base interactions energy: -311.809 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.706 local terms energy: -134.286342 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 14.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -367.478292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.478292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.126184 (E_RNA) where: Base-Base interactions energy: -262.432 where: short stacking energy: -115.518 Base-Backbone interact. energy: -0.635 local terms energy: -127.058724 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 22.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -348.344189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.344189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.487285 (E_RNA) where: Base-Base interactions energy: -247.648 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.697 local terms energy: -120.142680 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 20.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -313.641823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.641823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.577969 (E_RNA) where: Base-Base interactions energy: -220.299 where: short stacking energy: -93.087 Base-Backbone interact. energy: -2.763 local terms energy: -109.516189 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 18.936 (S_DIST_RNA) chem. 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: -316.971767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.971767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.121205 (E_RNA) where: Base-Base interactions energy: -215.922 where: short stacking energy: -88.791 Base-Backbone interact. energy: 0.693 local terms energy: -122.891341 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 21.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -481.052382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.052382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.504994 (E_RNA) where: Base-Base interactions energy: -347.781 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.593 local terms energy: -150.202281 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 17.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -470.379895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.379895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.984879 (E_RNA) where: Base-Base interactions energy: -327.065 where: short stacking energy: -151.480 Base-Backbone interact. energy: 0.437 local terms energy: -158.356599 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 14.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -472.942487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.942487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.624146 (E_RNA) where: Base-Base interactions energy: -329.781 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.378 local terms energy: -158.465560 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 15.682 (S_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: 176 Temperature: 1.050000 Total energy: -416.329230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.329230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.032332 (E_RNA) where: Base-Base interactions energy: -295.280 where: short stacking energy: -126.462 Base-Backbone interact. energy: -0.453 local terms energy: -138.298782 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 17.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -441.301735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.301735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.032415 (E_RNA) where: Base-Base interactions energy: -310.295 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.111 local terms energy: -146.626345 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 15.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -413.221172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.221172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.783154 (E_RNA) where: Base-Base interactions energy: -284.079 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.128 local terms energy: -146.576556 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 17.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -375.808901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.808901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.591192 (E_RNA) where: Base-Base interactions energy: -275.340 where: short stacking energy: -112.501 Base-Backbone interact. energy: 0.289 local terms energy: -117.540348 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 16.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -330.820331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.820331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.578159 (E_RNA) where: Base-Base interactions energy: -218.177 where: short stacking energy: -109.170 Base-Backbone interact. energy: 0.026 local terms energy: -129.426799 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 16.758 (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: 176 Temperature: 1.300000 Total energy: -348.658579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.658579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.511758 (E_RNA) where: Base-Base interactions energy: -242.170 where: short stacking energy: -108.372 Base-Backbone interact. energy: -0.583 local terms energy: -126.758860 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 20.853 (S_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: 176 Temperature: 1.350000 Total energy: -298.995705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.995705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.727282 (E_RNA) where: Base-Base interactions energy: -224.995 where: short stacking energy: -97.443 Base-Backbone interact. energy: 3.726 local terms energy: -95.457887 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 17.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -481.278095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.278095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.229354 (E_RNA) where: Base-Base interactions energy: -339.056 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.729 local terms energy: -160.444612 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 18.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -469.167447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.167447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.689837 (E_RNA) where: Base-Base interactions energy: -334.457 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.056 local terms energy: -152.177094 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 17.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -465.437970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.437970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.735109 (E_RNA) where: Base-Base interactions energy: -328.750 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.266 local terms energy: -150.719105 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 14.297 (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: 177 Temperature: 1.050000 Total energy: -460.883511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.883511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.246683 (E_RNA) where: Base-Base interactions energy: -321.422 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.052 local terms energy: -153.772345 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 14.363 (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: 177 Temperature: 1.100000 Total energy: -381.018486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.018486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.559555 (E_RNA) where: Base-Base interactions energy: -241.922 where: short stacking energy: -103.334 Base-Backbone interact. energy: 1.091 local terms energy: -155.728422 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 15.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -406.887391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.887391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.424151 (E_RNA) where: Base-Base interactions energy: -293.220 where: short stacking energy: -132.787 Base-Backbone interact. energy: -0.013 local terms energy: -129.191544 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 15.537 (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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -363.632831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.632831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.770357 (E_RNA) where: Base-Base interactions energy: -247.656 where: short stacking energy: -111.494 Base-Backbone interact. energy: -0.758 local terms energy: -130.355957 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 15.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -315.880753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.880753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.810102 (E_RNA) where: Base-Base interactions energy: -213.117 where: short stacking energy: -111.880 Base-Backbone interact. energy: -0.517 local terms energy: -118.176380 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 15.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -327.579803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.624726 (E_RNA) where: Base-Base interactions energy: -234.017 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.313 local terms energy: -113.294183 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 20.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -317.311056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.311056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.902505 (E_RNA) where: Base-Base interactions energy: -211.845 where: short stacking energy: -90.720 Base-Backbone interact. energy: -1.430 local terms energy: -120.627054 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 16.591 (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: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -479.076881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.076881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.387450 (E_RNA) where: Base-Base interactions energy: -337.020 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.743 local terms energy: -155.624555 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 14.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -464.741258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.741258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.864939 (E_RNA) where: Base-Base interactions energy: -326.897 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.005 local terms energy: -155.962434 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 18.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -468.302405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.302405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.705579 (E_RNA) where: Base-Base interactions energy: -326.692 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.214 local terms energy: -156.799813 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 15.403 (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: 178 Temperature: 1.050000 Total energy: -460.342761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.342761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.736543 (E_RNA) where: Base-Base interactions energy: -314.184 where: short stacking energy: -141.445 Base-Backbone interact. energy: -0.166 local terms energy: -159.385929 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 13.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -411.251268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.251268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.074156 (E_RNA) where: Base-Base interactions energy: -292.496 where: short stacking energy: -130.779 Base-Backbone interact. energy: -0.013 local terms energy: -134.565643 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 15.823 (S_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: 178 Temperature: 1.150000 Total energy: -402.308685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.308685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.752918 (E_RNA) where: Base-Base interactions energy: -287.039 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.359 local terms energy: -130.354733 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 15.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -344.294860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.294860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.340125 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -111.639 Base-Backbone interact. energy: 0.891 local terms energy: -119.892841 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 14.045 (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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -369.937120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.937120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.126504 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -121.698 Base-Backbone interact. energy: 0.527 local terms energy: -132.013223 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 19.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -339.214368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.214368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.809123 (E_RNA) where: Base-Base interactions energy: -236.499 where: short stacking energy: -121.139 Base-Backbone interact. energy: 0.081 local terms energy: -121.391718 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 18.595 (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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -291.540090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.540090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.387730 (E_RNA) where: Base-Base interactions energy: -195.067 where: short stacking energy: -94.472 Base-Backbone interact. energy: 1.596 local terms energy: -119.200165 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 20.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -476.631866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.631866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.984659 (E_RNA) where: Base-Base interactions energy: -338.379 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.050 local terms energy: -163.398973 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 21.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -470.687219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.687219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.406004 (E_RNA) where: Base-Base interactions energy: -329.478 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.438 local terms energy: -155.490184 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 14.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -473.099436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.099436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.281745 (E_RNA) where: Base-Base interactions energy: -321.693 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.001 local terms energy: -165.586947 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 14.182 (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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -444.633051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.633051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.112837 (E_RNA) where: Base-Base interactions energy: -311.835 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.002 local terms energy: -144.276299 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 11.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -413.304099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.304099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.543927 (E_RNA) where: Base-Base interactions energy: -291.132 where: short stacking energy: -123.493 Base-Backbone interact. energy: -0.260 local terms energy: -134.152089 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 12.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -371.184020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.184020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.481378 (E_RNA) where: Base-Base interactions energy: -255.906 where: short stacking energy: -117.641 Base-Backbone interact. energy: -1.308 local terms energy: -131.847750 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 16.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -371.737149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.737149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.797146 (E_RNA) where: Base-Base interactions energy: -265.019 where: short stacking energy: -113.100 Base-Backbone interact. energy: -1.875 local terms energy: -121.902583 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 17.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -356.483911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.483911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.657788 (E_RNA) where: Base-Base interactions energy: -256.340 where: short stacking energy: -104.618 Base-Backbone interact. energy: -0.837 local terms energy: -117.480336 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 18.174 (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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -341.343226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.343226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.549795 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -104.175 Base-Backbone interact. energy: -0.131 local terms energy: -120.759995 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 18.207 (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: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -289.825578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.825578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.979237 (E_RNA) where: Base-Base interactions energy: -210.243 where: short stacking energy: -87.799 Base-Backbone interact. energy: 0.629 local terms energy: -100.428831 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 20.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -491.467592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.467592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.318694 (E_RNA) where: Base-Base interactions energy: -342.329 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.043 local terms energy: -162.946160 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 13.851 (S_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: 180 Temperature: 0.950000 Total energy: -474.419351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.419351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.279545 (E_RNA) where: Base-Base interactions energy: -337.031 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.053 local terms energy: -154.195093 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 16.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -467.615025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.615025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.471506 (E_RNA) where: Base-Base interactions energy: -322.245 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.034 local terms energy: -158.192227 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 12.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -448.805389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.805389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.898364 (E_RNA) where: Base-Base interactions energy: -323.859 where: short stacking energy: -147.457 Base-Backbone interact. energy: 1.417 local terms energy: -140.456860 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 14.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -368.185396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.185396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.527776 (E_RNA) where: Base-Base interactions energy: -249.052 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.134 local terms energy: -134.341679 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 15.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -406.035677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.035677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.236920 (E_RNA) where: Base-Base interactions energy: -281.351 where: short stacking energy: -133.294 Base-Backbone interact. energy: 0.138 local terms energy: -136.024468 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 11.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -369.136719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.136719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.731542 (E_RNA) where: Base-Base interactions energy: -261.187 where: short stacking energy: -112.568 Base-Backbone interact. energy: 0.296 local terms energy: -124.841088 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 16.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -350.258198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.258198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.152111 (E_RNA) where: Base-Base interactions energy: -241.578 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.507 local terms energy: -128.067097 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 19.894 (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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -277.792546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.792546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.968331 (E_RNA) where: Base-Base interactions energy: -190.380 where: short stacking energy: -86.824 Base-Backbone interact. energy: -1.087 local terms energy: -104.501397 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 18.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -286.676748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.676748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.975353 (E_RNA) where: Base-Base interactions energy: -202.069 where: short stacking energy: -100.812 Base-Backbone interact. energy: 1.817 local terms energy: -111.216918 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 24.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -479.252109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.252109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590246 (E_RNA) where: Base-Base interactions energy: -327.086 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.030 local terms energy: -165.473608 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 13.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -465.236999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.236999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.026585 (E_RNA) where: Base-Base interactions energy: -332.119 where: short stacking energy: -149.238 Base-Backbone interact. energy: -0.285 local terms energy: -148.622492 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -464.190345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.190345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.923099 (E_RNA) where: Base-Base interactions energy: -322.210 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.001 local terms energy: -153.711415 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 11.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -424.343661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.343661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.846084 (E_RNA) where: Base-Base interactions energy: -291.726 where: short stacking energy: -130.819 Base-Backbone interact. energy: 0.282 local terms energy: -147.401320 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 14.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -369.257625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.257625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.746083 (E_RNA) where: Base-Base interactions energy: -251.152 where: short stacking energy: -116.112 Base-Backbone interact. energy: -0.234 local terms energy: -135.359619 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 17.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -397.729506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.729506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.880462 (E_RNA) where: Base-Base interactions energy: -288.292 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.124 local terms energy: -124.464643 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 15.151 (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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -377.215437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.215437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.112425 (E_RNA) where: Base-Base interactions energy: -264.342 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.409 local terms energy: -131.361384 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 18.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -350.604883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.604883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.618071 (E_RNA) where: Base-Base interactions energy: -251.282 where: short stacking energy: -104.083 Base-Backbone interact. energy: 1.270 local terms energy: -123.607009 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 23.013 (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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -259.818376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.818376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.195506 (E_RNA) where: Base-Base interactions energy: -176.843 where: short stacking energy: -83.387 Base-Backbone interact. energy: -0.686 local terms energy: -99.666179 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 17.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -290.864047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.864047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.555113 (E_RNA) where: Base-Base interactions energy: -199.735 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.039 local terms energy: -110.780299 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 19.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -477.535218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.535218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.044729 (E_RNA) where: Base-Base interactions energy: -340.478 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.348 local terms energy: -150.218996 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 13.510 (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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -475.806381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.806381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.770857 (E_RNA) where: Base-Base interactions energy: -339.031 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.022 local terms energy: -152.718188 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 15.964 (S_DIST_RNA) chem. 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: -449.092969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.092969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.372022 (E_RNA) where: Base-Base interactions energy: -309.989 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.293 local terms energy: -155.090159 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 16.279 (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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -450.461879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.461879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.427095 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.090 local terms energy: -149.829371 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 9.965 (S_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: 182 Temperature: 1.100000 Total energy: -426.771143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.771143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.758739 (E_RNA) where: Base-Base interactions energy: -292.808 where: short stacking energy: -132.656 Base-Backbone interact. energy: -0.029 local terms energy: -147.921680 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 13.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -365.094392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.094392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.288083 (E_RNA) where: Base-Base interactions energy: -236.444 where: short stacking energy: -127.698 Base-Backbone interact. energy: -0.635 local terms energy: -143.209678 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 15.194 (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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -334.629197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.629197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.626244 (E_RNA) where: Base-Base interactions energy: -238.330 where: short stacking energy: -110.347 Base-Backbone interact. energy: -0.317 local terms energy: -121.980077 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 25.997 (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: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -378.975961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.975961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.565566 (E_RNA) where: Base-Base interactions energy: -268.516 where: short stacking energy: -122.917 Base-Backbone interact. energy: -0.579 local terms energy: -130.470379 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 20.590 (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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -298.042353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.042353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.279118 (E_RNA) where: Base-Base interactions energy: -210.218 where: short stacking energy: -109.616 Base-Backbone interact. energy: 1.655 local terms energy: -113.715621 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 24.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -282.836845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.836845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.136851 (E_RNA) where: Base-Base interactions energy: -194.212 where: short stacking energy: -90.684 Base-Backbone interact. energy: -1.240 local terms energy: -110.685062 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 23.300 (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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -479.535976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.535976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.491884 (E_RNA) where: Base-Base interactions energy: -334.541 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.162 local terms energy: -158.788554 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 13.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -476.087684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.087684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.082069 (E_RNA) where: Base-Base interactions energy: -336.980 where: short stacking energy: -151.397 Base-Backbone interact. energy: 0.038 local terms energy: -153.139927 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 13.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -453.697447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.697447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.407423 (E_RNA) where: Base-Base interactions energy: -321.086 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.019 local terms energy: -148.302192 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 15.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -424.629634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.629634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.187380 (E_RNA) where: Base-Base interactions energy: -288.000 where: short stacking energy: -139.819 Base-Backbone interact. energy: -0.010 local terms energy: -150.177368 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 13.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -435.402424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.402424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.853132 (E_RNA) where: Base-Base interactions energy: -306.129 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.112 local terms energy: -144.986222 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 14.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -370.597798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.597798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.539449 (E_RNA) where: Base-Base interactions energy: -255.506 where: short stacking energy: -120.781 Base-Backbone interact. energy: -0.619 local terms energy: -130.469838 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 15.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -338.548281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.548281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.095940 (E_RNA) where: Base-Base interactions energy: -235.726 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.452 local terms energy: -122.917641 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 20.548 (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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -380.370388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.370388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.413745 (E_RNA) where: Base-Base interactions energy: -276.646 where: short stacking energy: -116.885 Base-Backbone interact. energy: 0.242 local terms energy: -121.008890 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 17.043 (S_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: -317.083070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.083070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.447307 (E_RNA) where: Base-Base interactions energy: -210.966 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.956 local terms energy: -125.611336 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 20.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -259.097338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.097338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.297297 (E_RNA) where: Base-Base interactions energy: -174.553 where: short stacking energy: -74.440 Base-Backbone interact. energy: 0.435 local terms energy: -103.178635 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 18.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -480.982751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.982751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.805370 (E_RNA) where: Base-Base interactions energy: -325.400 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.224 local terms energy: -167.180913 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 11.823 (S_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: 184 Temperature: 0.950000 Total energy: -473.526770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.526770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.444195 (E_RNA) where: Base-Base interactions energy: -333.216 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.230 local terms energy: -155.418434 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 14.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -451.189752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.189752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.345851 (E_RNA) where: Base-Base interactions energy: -312.160 where: short stacking energy: -147.024 Base-Backbone interact. energy: 1.006 local terms energy: -153.192329 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 13.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -413.652078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.652078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.830775 (E_RNA) where: Base-Base interactions energy: -287.048 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.022 local terms energy: -138.761381 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 12.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -435.378946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.378946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.128520 (E_RNA) where: Base-Base interactions energy: -304.466 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.061 local terms energy: -146.602072 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 15.750 (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: 184 Temperature: 1.150000 Total energy: -399.693646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.693646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.539429 (E_RNA) where: Base-Base interactions energy: -282.849 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.218 local terms energy: -131.472595 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 14.846 (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: 184 Temperature: 1.200000 Total energy: -394.959413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.959413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.065661 (E_RNA) where: Base-Base interactions energy: -284.281 where: short stacking energy: -114.227 Base-Backbone interact. energy: -1.123 local terms energy: -132.662301 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 23.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -336.354854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.354854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.594801 (E_RNA) where: Base-Base interactions energy: -230.686 where: short stacking energy: -98.445 Base-Backbone interact. energy: -1.810 local terms energy: -126.098991 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 22.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -319.847646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.847646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.515257 (E_RNA) where: Base-Base interactions energy: -207.141 where: short stacking energy: -80.257 Base-Backbone interact. energy: -0.759 local terms energy: -136.445344 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 23.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -303.750571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.750571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.826021 (E_RNA) where: Base-Base interactions energy: -194.366 where: short stacking energy: -84.305 Base-Backbone interact. energy: -0.916 local terms energy: -123.544308 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 15.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -489.401100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.401100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.215995 (E_RNA) where: Base-Base interactions energy: -346.515 where: short stacking energy: -158.290 Base-Backbone interact. energy: 0.967 local terms energy: -156.668065 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 12.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -468.760003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.760003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.558941 (E_RNA) where: Base-Base interactions energy: -326.485 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.109 local terms energy: -155.964513 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 13.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -461.869009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.869009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.708355 (E_RNA) where: Base-Base interactions energy: -328.386 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.790 local terms energy: -147.892827 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 14.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -457.987524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.987524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.847081 (E_RNA) where: Base-Base interactions energy: -320.081 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.151 local terms energy: -150.896577 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 12.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -414.287468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.287468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.497961 (E_RNA) where: Base-Base interactions energy: -287.748 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.035 local terms energy: -138.714967 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 12.210 (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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -372.453551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.453551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.408376 (E_RNA) where: Base-Base interactions energy: -257.415 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.932 local terms energy: -131.061591 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 16.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -407.607828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.607828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.759639 (E_RNA) where: Base-Base interactions energy: -286.307 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.054 local terms energy: -134.651689 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 12.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -325.036403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.036403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.551543 (E_RNA) where: Base-Base interactions energy: -211.169 where: short stacking energy: -91.467 Base-Backbone interact. energy: -1.311 local terms energy: -131.592379 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 18.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -308.991882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.991882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.791531 (E_RNA) where: Base-Base interactions energy: -215.914 where: short stacking energy: -103.711 Base-Backbone interact. energy: -1.525 local terms energy: -104.352286 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -299.979053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.979053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.614524 (E_RNA) where: Base-Base interactions energy: -223.228 where: short stacking energy: -98.823 Base-Backbone interact. energy: 0.932 local terms energy: -101.317567 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 23.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -479.864987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.864987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.531561 (E_RNA) where: Base-Base interactions energy: -340.423 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.211 local terms energy: -152.898270 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 13.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -476.215623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.215623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.701535 (E_RNA) where: Base-Base interactions energy: -329.846 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.755 local terms energy: -159.100393 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 13.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -457.053551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.053551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.764704 (E_RNA) where: Base-Base interactions energy: -322.344 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.636 local terms energy: -148.932096 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 14.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -460.776719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.776719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.641592 (E_RNA) where: Base-Base interactions energy: -325.410 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.007 local terms energy: -151.224242 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 15.865 (S_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: 186 Temperature: 1.100000 Total energy: -435.199562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.199562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.853868 (E_RNA) where: Base-Base interactions energy: -302.336 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.759 local terms energy: -146.759259 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 14.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -377.688609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.688609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.248913 (E_RNA) where: Base-Base interactions energy: -264.324 where: short stacking energy: -109.318 Base-Backbone interact. energy: -0.595 local terms energy: -130.581879 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 17.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -418.711221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.711221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.462255 (E_RNA) where: Base-Base interactions energy: -286.339 where: short stacking energy: -130.451 Base-Backbone interact. energy: -0.022 local terms energy: -151.151273 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 18.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -303.365714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.365714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.930955 (E_RNA) where: Base-Base interactions energy: -199.131 where: short stacking energy: -94.133 Base-Backbone interact. energy: 0.432 local terms energy: -122.232129 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 17.565 (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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -317.298153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.298153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.902014 (E_RNA) where: Base-Base interactions energy: -215.987 where: short stacking energy: -102.374 Base-Backbone interact. energy: -0.453 local terms energy: -121.462023 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 20.604 (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: 186 Temperature: 1.350000 Total energy: -273.196989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.196989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.823713 (E_RNA) where: Base-Base interactions energy: -194.685 where: short stacking energy: -78.194 Base-Backbone interact. energy: 0.591 local terms energy: -105.729821 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 26.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -471.992816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.992816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.066255 (E_RNA) where: Base-Base interactions energy: -333.803 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.198 local terms energy: -152.258255 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 13.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -466.933419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.933419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.633439 (E_RNA) where: Base-Base interactions energy: -328.237 where: short stacking energy: -148.477 Base-Backbone interact. energy: 1.044 local terms energy: -153.439831 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -459.365324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.365324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.467562 (E_RNA) where: Base-Base interactions energy: -315.798 where: short stacking energy: -147.723 Base-Backbone interact. energy: -0.525 local terms energy: -159.144078 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 16.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -451.324446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.324446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.744899 (E_RNA) where: Base-Base interactions energy: -314.914 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.006 local terms energy: -152.824963 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 16.420 (S_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: 187 Temperature: 1.100000 Total energy: -424.573004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.573004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.650540 (E_RNA) where: Base-Base interactions energy: -317.378 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.470 local terms energy: -120.802367 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 14.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -430.488938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.488938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.067415 (E_RNA) where: Base-Base interactions energy: -303.069 where: short stacking energy: -128.757 Base-Backbone interact. energy: -0.268 local terms energy: -141.730580 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 14.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -355.035664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.035664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.647255 (E_RNA) where: Base-Base interactions energy: -249.444 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.261 local terms energy: -124.942037 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 19.612 (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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -348.483428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.483428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.859008 (E_RNA) where: Base-Base interactions energy: -244.582 where: short stacking energy: -111.336 Base-Backbone interact. energy: 0.186 local terms energy: -125.463671 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 21.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -321.445080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.445080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.482917 (E_RNA) where: Base-Base interactions energy: -224.387 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.305 local terms energy: -109.791259 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 13.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -251.374174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.374174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.048627 (E_RNA) where: Base-Base interactions energy: -184.929 where: short stacking energy: -78.265 Base-Backbone interact. energy: -0.479 local terms energy: -95.641037 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 29.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -483.714388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.714388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.905054 (E_RNA) where: Base-Base interactions energy: -337.068 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.077 local terms energy: -159.992947 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 13.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -477.486074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.486074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.834671 (E_RNA) where: Base-Base interactions energy: -322.847 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.339 local terms energy: -166.648420 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 12.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -461.359698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.359698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.496680 (E_RNA) where: Base-Base interactions energy: -315.293 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.151 local terms energy: -160.052779 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 14.137 (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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -424.919445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.919445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.761728 (E_RNA) where: Base-Base interactions energy: -307.158 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.360 local terms energy: -133.244099 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 15.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -427.421851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.421851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.643935 (E_RNA) where: Base-Base interactions energy: -306.222 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.655 local terms energy: -138.766668 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 18.222 (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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -410.538596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.538596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.794135 (E_RNA) where: Base-Base interactions energy: -289.545 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.004 local terms energy: -138.244494 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 17.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -370.990568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.990568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.143113 (E_RNA) where: Base-Base interactions energy: -269.581 where: short stacking energy: -123.926 Base-Backbone interact. energy: 0.695 local terms energy: -114.257467 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -301.169944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.169944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.588946 (E_RNA) where: Base-Base interactions energy: -211.158 where: short stacking energy: -93.048 Base-Backbone interact. energy: 1.228 local terms energy: -117.658945 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 26.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -265.941334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.941334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.350154 (E_RNA) where: Base-Base interactions energy: -185.964 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.255 local terms energy: -99.131193 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 19.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -284.563141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.563141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.876487 (E_RNA) where: Base-Base interactions energy: -208.119 where: short stacking energy: -89.168 Base-Backbone interact. energy: -0.378 local terms energy: -103.379228 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -10.602 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 27.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -486.771897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.771897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.088989 (E_RNA) where: Base-Base interactions energy: -329.716 where: short stacking energy: -153.972 Base-Backbone interact. energy: 0.550 local terms energy: -169.923694 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 12.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -480.292813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.292813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.179669 (E_RNA) where: Base-Base interactions energy: -323.747 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.007 local terms energy: -169.425252 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 12.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -447.510062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.510062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.185272 (E_RNA) where: Base-Base interactions energy: -307.521 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.043 local terms energy: -153.621333 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 13.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -449.349593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.349593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.441701 (E_RNA) where: Base-Base interactions energy: -314.300 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.112 local terms energy: -155.029940 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 20.092 (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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -433.227202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.227202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.524821 (E_RNA) where: Base-Base interactions energy: -307.447 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.282 local terms energy: -141.766633 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 15.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -418.974962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.974962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.020866 (E_RNA) where: Base-Base interactions energy: -288.638 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.378 local terms energy: -147.004883 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 17.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -374.718897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.718897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.459032 (E_RNA) where: Base-Base interactions energy: -268.732 where: short stacking energy: -118.309 Base-Backbone interact. energy: 1.603 local terms energy: -126.329709 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 18.740 (S_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: 189 Temperature: 1.250000 Total energy: -286.450721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.450721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.228204 (E_RNA) where: Base-Base interactions energy: -196.254 where: short stacking energy: -75.942 Base-Backbone interact. energy: -0.193 local terms energy: -111.780602 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 21.777 (S_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: 189 Temperature: 1.300000 Total energy: -310.867580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.867580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.332406 (E_RNA) where: Base-Base interactions energy: -224.040 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.368 local terms energy: -107.923937 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 21.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -259.920714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.920714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.172407 (E_RNA) where: Base-Base interactions energy: -173.905 where: short stacking energy: -71.810 Base-Backbone interact. energy: 1.864 local terms energy: -108.777760 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 19.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -478.287805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.287805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.489514 (E_RNA) where: Base-Base interactions energy: -329.764 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.020 local terms energy: -160.705608 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 12.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -472.013092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.013092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.264036 (E_RNA) where: Base-Base interactions energy: -336.696 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.427 local terms energy: -153.140665 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 18.251 (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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -464.745237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.745237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.052725 (E_RNA) where: Base-Base interactions energy: -324.524 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.026 local terms energy: -158.502716 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 18.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -443.975608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.975608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.659607 (E_RNA) where: Base-Base interactions energy: -319.705 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.116 local terms energy: -137.838763 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 13.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -432.743156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.743156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.846331 (E_RNA) where: Base-Base interactions energy: -284.752 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.002 local terms energy: -158.092312 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 10.103 (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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -431.630683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.630683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.328107 (E_RNA) where: Base-Base interactions energy: -305.933 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.115 local terms energy: -141.280203 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 15.697 (S_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: -361.782258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.782258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.754743 (E_RNA) where: Base-Base interactions energy: -263.965 where: short stacking energy: -119.478 Base-Backbone interact. energy: 3.505 local terms energy: -121.294653 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 19.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -273.127399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.127399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.920657 (E_RNA) where: Base-Base interactions energy: -180.183 where: short stacking energy: -81.915 Base-Backbone interact. energy: -0.282 local terms energy: -112.455172 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 19.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -317.530547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.530547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.619493 (E_RNA) where: Base-Base interactions energy: -224.216 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.332 local terms energy: -114.071006 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 21.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -260.112411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.112411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.135801 (E_RNA) where: Base-Base interactions energy: -159.084 where: short stacking energy: -78.029 Base-Backbone interact. energy: 0.435 local terms energy: -122.207210 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 20.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -478.506002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.506002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.830806 (E_RNA) where: Base-Base interactions energy: -329.899 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.804 local terms energy: -160.127080 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 12.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -482.148631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.148631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.713933 (E_RNA) where: Base-Base interactions energy: -327.336 where: short stacking energy: -148.928 Base-Backbone interact. energy: 0.921 local terms energy: -169.298562 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 13.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -471.861526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.861526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.438723 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.249 local terms energy: -152.233497 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 21.577 (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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -445.517514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.517514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.690525 (E_RNA) where: Base-Base interactions energy: -317.755 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.028 local terms energy: -146.907308 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 19.173 (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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -450.330640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.330640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.422926 (E_RNA) where: Base-Base interactions energy: -317.387 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.008 local terms energy: -148.027258 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 15.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -427.777607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.777607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.815830 (E_RNA) where: Base-Base interactions energy: -312.060 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.010 local terms energy: -130.745791 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 15.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -377.887024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.887024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.836966 (E_RNA) where: Base-Base interactions energy: -268.356 where: short stacking energy: -125.913 Base-Backbone interact. energy: -0.356 local terms energy: -133.125281 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 23.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -308.762865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.762865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.619656 (E_RNA) where: Base-Base interactions energy: -235.867 where: short stacking energy: -97.155 Base-Backbone interact. energy: -2.647 local terms energy: -96.105125 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 25.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -238.994912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.994912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.148286 (E_RNA) where: Base-Base interactions energy: -173.147 where: short stacking energy: -71.915 Base-Backbone interact. energy: -1.588 local terms energy: -98.412823 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 34.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -254.562881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.562881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.684897 (E_RNA) where: Base-Base interactions energy: -165.344 where: short stacking energy: -73.213 Base-Backbone interact. energy: 0.833 local terms energy: -114.174208 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 24.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -477.825565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.825565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.767429 (E_RNA) where: Base-Base interactions energy: -328.122 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.783 local terms energy: -161.863005 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 12.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -483.325424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.325424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.880327 (E_RNA) where: Base-Base interactions energy: -339.632 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.049 local terms energy: -156.199129 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 12.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -455.313388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.313388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.141386 (E_RNA) where: Base-Base interactions energy: -328.653 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.339 local terms energy: -142.149260 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 15.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -454.937756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.937756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.992709 (E_RNA) where: Base-Base interactions energy: -321.738 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.079 local terms energy: -150.175945 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 17.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -429.186987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.186987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.317248 (E_RNA) where: Base-Base interactions energy: -299.710 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.139 local terms energy: -146.467862 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 17.130 (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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -414.368446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.368446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.845772 (E_RNA) where: Base-Base interactions energy: -301.546 where: short stacking energy: -135.741 Base-Backbone interact. energy: 0.115 local terms energy: -129.414297 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 16.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -363.247950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.247950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.897056 (E_RNA) where: Base-Base interactions energy: -260.158 where: short stacking energy: -119.782 Base-Backbone interact. energy: -0.556 local terms energy: -126.182547 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 23.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -338.213534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.213534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.140272 (E_RNA) where: Base-Base interactions energy: -240.341 where: short stacking energy: -94.791 Base-Backbone interact. energy: -1.136 local terms energy: -115.663459 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 18.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -292.153813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.539507 (E_RNA) where: Base-Base interactions energy: -213.647 where: short stacking energy: -81.910 Base-Backbone interact. energy: -0.836 local terms energy: -107.056083 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 29.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -247.335918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.335918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.648712 (E_RNA) where: Base-Base interactions energy: -164.303 where: short stacking energy: -60.737 Base-Backbone interact. energy: -0.570 local terms energy: -106.776280 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 24.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -479.334161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.334161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.825396 (E_RNA) where: Base-Base interactions energy: -340.600 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.023 local terms energy: -155.202160 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -481.705855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.705855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.742670 (E_RNA) where: Base-Base interactions energy: -334.447 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.003 local terms energy: -160.292581 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -437.529210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.529210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.754436 (E_RNA) where: Base-Base interactions energy: -303.567 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.351 local terms energy: -150.836624 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 17.225 (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: 193 Temperature: 1.050000 Total energy: -440.925195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.925195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.968867 (E_RNA) where: Base-Base interactions energy: -308.834 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.118 local terms energy: -145.017275 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 13.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -445.612916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.612916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659426 (E_RNA) where: Base-Base interactions energy: -309.852 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.039 local terms energy: -156.289432 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 20.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -425.131010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.131010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.773444 (E_RNA) where: Base-Base interactions energy: -295.070 where: short stacking energy: -127.837 Base-Backbone interact. energy: 0.002 local terms energy: -145.705624 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 15.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -363.117657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.117657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.424830 (E_RNA) where: Base-Base interactions energy: -258.237 where: short stacking energy: -110.501 Base-Backbone interact. energy: 0.149 local terms energy: -121.336697 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 16.307 (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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -319.836810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.836810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.857536 (E_RNA) where: Base-Base interactions energy: -212.900 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.897 local terms energy: -123.060825 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 17.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -290.982713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.982713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.056277 (E_RNA) where: Base-Base interactions energy: -191.251 where: short stacking energy: -85.085 Base-Backbone interact. energy: 1.031 local terms energy: -122.836615 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 22.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -235.320429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.320429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.905691 (E_RNA) where: Base-Base interactions energy: -169.075 where: short stacking energy: -68.022 Base-Backbone interact. energy: 1.323 local terms energy: -94.153981 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 26.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -488.381692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.381692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.054185 (E_RNA) where: Base-Base interactions energy: -338.039 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.032 local terms energy: -163.982414 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -482.102937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.102937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.947791 (E_RNA) where: Base-Base interactions energy: -347.085 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.054 local terms energy: -149.808809 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 14.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -442.263501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.263501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.613882 (E_RNA) where: Base-Base interactions energy: -314.758 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.181 local terms energy: -145.675023 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 18.350 (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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -449.935666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.935666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.726235 (E_RNA) where: Base-Base interactions energy: -318.694 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.059 local terms energy: -144.973391 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 13.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -461.602398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.602398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.100520 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.024 local terms energy: -154.168939 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 13.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -418.159667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.159667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.880707 (E_RNA) where: Base-Base interactions energy: -302.177 where: short stacking energy: -131.477 Base-Backbone interact. energy: -0.009 local terms energy: -129.694921 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 13.721 (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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -368.291457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.291457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.869864 (E_RNA) where: Base-Base interactions energy: -264.121 where: short stacking energy: -119.571 Base-Backbone interact. energy: -0.057 local terms energy: -125.039288 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 20.578 (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: 194 Temperature: 1.250000 Total energy: -304.209326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.209326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.488899 (E_RNA) where: Base-Base interactions energy: -210.625 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.320 local terms energy: -114.543970 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 21.280 (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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -272.095141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.095141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.723018 (E_RNA) where: Base-Base interactions energy: -185.212 where: short stacking energy: -79.006 Base-Backbone interact. energy: 2.997 local terms energy: -118.508275 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 28.628 (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: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -259.686584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.686584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.599471 (E_RNA) where: Base-Base interactions energy: -183.509 where: short stacking energy: -67.817 Base-Backbone interact. energy: -0.212 local terms energy: -103.878833 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 27.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -488.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.213119 (E_RNA) where: Base-Base interactions energy: -340.774 where: short stacking energy: -147.418 Base-Backbone interact. energy: 0.327 local terms energy: -161.766214 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 13.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -464.617149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.617149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.483300 (E_RNA) where: Base-Base interactions energy: -318.378 where: short stacking energy: -147.164 Base-Backbone interact. energy: 1.369 local terms energy: -164.474024 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 16.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -463.866535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.866535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.984152 (E_RNA) where: Base-Base interactions energy: -311.735 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.060 local terms energy: -163.189125 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 11.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -443.103068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.103068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.485322 (E_RNA) where: Base-Base interactions energy: -312.509 where: short stacking energy: -139.717 Base-Backbone interact. energy: -0.063 local terms energy: -146.913037 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 16.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -452.665839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.665839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.958033 (E_RNA) where: Base-Base interactions energy: -313.488 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.002 local terms energy: -156.850627 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 17.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -417.792463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.792463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.794158 (E_RNA) where: Base-Base interactions energy: -304.774 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.017 local terms energy: -133.003417 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 20.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -358.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.882822 (E_RNA) where: Base-Base interactions energy: -260.355 where: short stacking energy: -106.739 Base-Backbone interact. energy: 0.247 local terms energy: -117.775428 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 19.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -373.779815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.779815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.349790 (E_RNA) where: Base-Base interactions energy: -269.758 where: short stacking energy: -117.489 Base-Backbone interact. energy: 0.084 local terms energy: -122.676161 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 18.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -278.459711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.459711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.115821 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -86.926 Base-Backbone interact. energy: -1.536 local terms energy: -105.688075 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 24.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -276.124492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.124492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.520156 (E_RNA) where: Base-Base interactions energy: -199.341 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.103 local terms energy: -96.076444 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 19.396 (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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -479.479330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.479330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.886361 (E_RNA) where: Base-Base interactions energy: -330.894 where: short stacking energy: -149.014 Base-Backbone interact. energy: 0.167 local terms energy: -165.159110 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 16.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -471.369864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.369864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.731645 (E_RNA) where: Base-Base interactions energy: -331.965 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.009 local terms energy: -155.757099 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 16.362 (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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -472.164515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.164515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.964982 (E_RNA) where: Base-Base interactions energy: -335.052 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.035 local terms energy: -152.877997 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 15.800 (S_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: 196 Temperature: 1.050000 Total energy: -444.519717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.519717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.726541 (E_RNA) where: Base-Base interactions energy: -313.098 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.233 local terms energy: -145.395711 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 14.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -440.096335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.096335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.308168 (E_RNA) where: Base-Base interactions energy: -302.649 where: short stacking energy: -136.510 Base-Backbone interact. energy: -0.023 local terms energy: -151.637027 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 14.212 (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: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -414.692688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.692688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.593853 (E_RNA) where: Base-Base interactions energy: -289.852 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.041 local terms energy: -141.513044 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 15.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -365.369849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.369849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.523247 (E_RNA) where: Base-Base interactions energy: -264.441 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.438 local terms energy: -121.644818 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 21.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -341.710974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.710974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.381476 (E_RNA) where: Base-Base interactions energy: -232.993 where: short stacking energy: -114.330 Base-Backbone interact. energy: 2.948 local terms energy: -130.336203 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 18.671 (S_DIST_RNA) chem. 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: -315.834617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.834617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.926291 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -103.636 Base-Backbone interact. energy: -0.623 local terms energy: -107.454750 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 29.092 (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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -253.658181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.658181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.067931 (E_RNA) where: Base-Base interactions energy: -174.648 where: short stacking energy: -82.462 Base-Backbone interact. energy: 2.868 local terms energy: -103.090734 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 20.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -505.119079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.119079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.951700 (E_RNA) where: Base-Base interactions energy: -343.126 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.002 local terms energy: -175.823271 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 13.833 (S_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: 197 Temperature: 0.950000 Total energy: -476.263306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.263306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.153897 (E_RNA) where: Base-Base interactions energy: -344.915 where: short stacking energy: -154.592 Base-Backbone interact. energy: 0.210 local terms energy: -146.449305 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 14.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -460.604335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.604335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.436961 (E_RNA) where: Base-Base interactions energy: -323.667 where: short stacking energy: -142.045 Base-Backbone interact. energy: -0.016 local terms energy: -156.754224 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 19.833 (S_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: 197 Temperature: 1.050000 Total energy: -458.779441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.779441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.470094 (E_RNA) where: Base-Base interactions energy: -324.363 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.005 local terms energy: -150.102310 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 15.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -420.954372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.954372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.497039 (E_RNA) where: Base-Base interactions energy: -296.264 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.025 local terms energy: -142.207698 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 17.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -427.337373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.337373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.825572 (E_RNA) where: Base-Base interactions energy: -297.864 where: short stacking energy: -139.237 Base-Backbone interact. energy: 0.476 local terms energy: -145.215603 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 14.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -374.532756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.532756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.903320 (E_RNA) where: Base-Base interactions energy: -267.339 where: short stacking energy: -107.124 Base-Backbone interact. energy: 1.255 local terms energy: -128.819221 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 20.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -323.161254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.161254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.731673 (E_RNA) where: Base-Base interactions energy: -229.677 where: short stacking energy: -109.004 Base-Backbone interact. energy: -2.025 local terms energy: -114.929813 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 21.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -271.448142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.448142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.162212 (E_RNA) where: Base-Base interactions energy: -187.086 where: short stacking energy: -73.553 Base-Backbone interact. energy: -0.573 local terms energy: -106.502655 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 22.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -281.407059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.407059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.048717 (E_RNA) where: Base-Base interactions energy: -189.533 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.107 local terms energy: -111.408387 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 19.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -494.280466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.280466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.064038 (E_RNA) where: Base-Base interactions energy: -343.318 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.107 local terms energy: -165.639314 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 14.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -487.490258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.490258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.402280 (E_RNA) where: Base-Base interactions energy: -330.115 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.025 local terms energy: -168.262008 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -454.136285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.136285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.915022 (E_RNA) where: Base-Base interactions energy: -308.883 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.357 local terms energy: -160.675263 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 15.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -461.798641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.798641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.191921 (E_RNA) where: Base-Base interactions energy: -321.464 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.060 local terms energy: -153.668330 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 13.393 (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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -453.536258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.536258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.373398 (E_RNA) where: Base-Base interactions energy: -317.076 where: short stacking energy: -147.110 Base-Backbone interact. energy: -0.018 local terms energy: -153.279103 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 16.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -425.912590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.912590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.816884 (E_RNA) where: Base-Base interactions energy: -296.730 where: short stacking energy: -131.321 Base-Backbone interact. energy: -1.401 local terms energy: -142.004953 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -354.151048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.151048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.190293 (E_RNA) where: Base-Base interactions energy: -248.347 where: short stacking energy: -117.312 Base-Backbone interact. energy: -0.329 local terms energy: -127.513870 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 22.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -346.760461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.760461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.213530 (E_RNA) where: Base-Base interactions energy: -252.510 where: short stacking energy: -108.250 Base-Backbone interact. energy: -0.492 local terms energy: -114.211054 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 20.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -261.012533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.012533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.087744 (E_RNA) where: Base-Base interactions energy: -193.618 where: short stacking energy: -70.290 Base-Backbone interact. energy: -0.186 local terms energy: -99.283988 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 32.075 (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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -291.192427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.192427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.024370 (E_RNA) where: Base-Base interactions energy: -198.926 where: short stacking energy: -94.615 Base-Backbone interact. energy: -0.056 local terms energy: -110.042314 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 17.832 (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: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -486.665248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.665248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.698879 (E_RNA) where: Base-Base interactions energy: -336.130 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.012 local terms energy: -165.557191 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 15.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -488.364072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.364072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.104866 (E_RNA) where: Base-Base interactions energy: -342.392 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.002 local terms energy: -159.710635 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -459.334504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.334504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.229368 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.694 local terms energy: -153.150863 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 19.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -460.899845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.899845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.442620 (E_RNA) where: Base-Base interactions energy: -318.894 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.009 local terms energy: -157.540032 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 15.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -443.539470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.539470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.870103 (E_RNA) where: Base-Base interactions energy: -303.132 where: short stacking energy: -134.179 Base-Backbone interact. energy: -0.039 local terms energy: -158.877784 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 18.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -431.122367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.122367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.848105 (E_RNA) where: Base-Base interactions energy: -309.945 where: short stacking energy: -139.514 Base-Backbone interact. energy: 3.026 local terms energy: -136.928946 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 12.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -340.542620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.542620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.091271 (E_RNA) where: Base-Base interactions energy: -237.341 where: short stacking energy: -112.198 Base-Backbone interact. energy: 4.285 local terms energy: -128.035801 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 20.549 (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: 199 Temperature: 1.250000 Total energy: -358.311468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.311468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.575445 (E_RNA) where: Base-Base interactions energy: -255.370 where: short stacking energy: -114.548 Base-Backbone interact. energy: -0.691 local terms energy: -122.514603 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 20.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -280.893836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.893836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.550286 (E_RNA) where: Base-Base interactions energy: -213.857 where: short stacking energy: -88.798 Base-Backbone interact. energy: 5.014 local terms energy: -93.707266 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 21.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -306.943285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.943285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.551476 (E_RNA) where: Base-Base interactions energy: -214.535 where: short stacking energy: -83.851 Base-Backbone interact. energy: -1.703 local terms energy: -119.314077 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 28.608 (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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -480.037078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.037078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.012922 (E_RNA) where: Base-Base interactions energy: -342.029 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.159 local terms energy: -152.825870 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 14.976 (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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -476.172493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.172493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.431750 (E_RNA) where: Base-Base interactions energy: -340.462 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.086 local terms energy: -152.882902 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 17.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -466.277578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.277578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.877871 (E_RNA) where: Base-Base interactions energy: -317.148 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.240 local terms energy: -165.489407 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 16.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -459.501570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.501570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.090730 (E_RNA) where: Base-Base interactions energy: -327.205 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.006 local terms energy: -146.879298 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 14.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -442.986224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.986224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.799795 (E_RNA) where: Base-Base interactions energy: -305.667 where: short stacking energy: -148.329 Base-Backbone interact. energy: 2.115 local terms energy: -153.851163 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 12.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -433.741188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.741188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.280443 (E_RNA) where: Base-Base interactions energy: -300.436 where: short stacking energy: -138.370 Base-Backbone interact. energy: -0.054 local terms energy: -149.790545 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 16.539 (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: 200 Temperature: 1.200000 Total energy: -371.299896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.299896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.322056 (E_RNA) where: Base-Base interactions energy: -259.261 where: short stacking energy: -100.689 Base-Backbone interact. energy: 0.718 local terms energy: -129.779669 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 17.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -321.783591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.783591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.845358 (E_RNA) where: Base-Base interactions energy: -223.082 where: short stacking energy: -98.745 Base-Backbone interact. energy: 1.297 local terms energy: -124.059922 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 24.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -271.571378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.571378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.048880 (E_RNA) where: Base-Base interactions energy: -182.927 where: short stacking energy: -88.465 Base-Backbone interact. energy: -0.649 local terms energy: -111.472456 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 23.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -331.676611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.676611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.969200 (E_RNA) where: Base-Base interactions energy: -238.942 where: short stacking energy: -103.239 Base-Backbone interact. energy: 0.524 local terms energy: -116.550264 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 23.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -487.086797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.086797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.336945 (E_RNA) where: Base-Base interactions energy: -334.012 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.162 local terms energy: -168.162555 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 15.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -476.826298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.147299 (E_RNA) where: Base-Base interactions energy: -330.015 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.011 local terms energy: -159.121535 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 12.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -471.836978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.836978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.249521 (E_RNA) where: Base-Base interactions energy: -326.732 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.002 local terms energy: -157.515073 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -455.976601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.976601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.469069 (E_RNA) where: Base-Base interactions energy: -316.781 where: short stacking energy: -149.055 Base-Backbone interact. energy: 1.006 local terms energy: -155.693492 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -424.139499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.139499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.200189 (E_RNA) where: Base-Base interactions energy: -313.498 where: short stacking energy: -126.116 Base-Backbone interact. energy: -0.466 local terms energy: -131.274925 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 21.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -431.794421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.794421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.772443 (E_RNA) where: Base-Base interactions energy: -301.260 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.012 local terms energy: -147.499654 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 16.978 (S_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: 201 Temperature: 1.200000 Total energy: -367.466079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.466079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.180904 (E_RNA) where: Base-Base interactions energy: -248.921 where: short stacking energy: -108.608 Base-Backbone interact. energy: 0.281 local terms energy: -133.541192 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 14.715 (S_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: 201 Temperature: 1.250000 Total energy: -322.350942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.350942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.516838 (E_RNA) where: Base-Base interactions energy: -217.801 where: short stacking energy: -108.886 Base-Backbone interact. energy: -0.876 local terms energy: -122.693880 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 18.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -288.159468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.159468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.675091 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -102.619 Base-Backbone interact. energy: -0.232 local terms energy: -112.419858 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 23.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -303.998359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.998359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.224114 (E_RNA) where: Base-Base interactions energy: -230.868 where: short stacking energy: -93.869 Base-Backbone interact. energy: -0.191 local terms energy: -96.033767 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 21.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -490.239907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.239907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.003108 (E_RNA) where: Base-Base interactions energy: -345.858 where: short stacking energy: -158.997 Base-Backbone interact. energy: 0.045 local terms energy: -157.190213 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 12.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -474.846238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.846238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.069981 (E_RNA) where: Base-Base interactions energy: -326.470 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.019 local terms energy: -162.580209 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 14.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -474.233933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.233933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.713213 (E_RNA) where: Base-Base interactions energy: -332.888 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.001 local terms energy: -156.824428 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 15.479 (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: 202 Temperature: 1.050000 Total energy: -440.483200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.483200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.049702 (E_RNA) where: Base-Base interactions energy: -299.996 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.298 local terms energy: -153.755479 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 13.567 (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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -423.148656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.148656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.678255 (E_RNA) where: Base-Base interactions energy: -292.177 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.135 local terms energy: -145.366362 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 14.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -423.358740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.358740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.937919 (E_RNA) where: Base-Base interactions energy: -306.154 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.010 local terms energy: -134.773141 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 17.579 (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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -397.027372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.027372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.196020 (E_RNA) where: Base-Base interactions energy: -268.301 where: short stacking energy: -118.032 Base-Backbone interact. energy: 4.580 local terms energy: -145.475420 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 12.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -326.896772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.896772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.666036 (E_RNA) where: Base-Base interactions energy: -221.341 where: short stacking energy: -98.685 Base-Backbone interact. energy: 0.303 local terms energy: -127.021670 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 19.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -333.348671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.348671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.405192 (E_RNA) where: Base-Base interactions energy: -235.130 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.357 local terms energy: -116.918422 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 19.057 (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: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -268.504321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.504321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.603587 (E_RNA) where: Base-Base interactions energy: -191.686 where: short stacking energy: -82.264 Base-Backbone interact. energy: 0.152 local terms energy: -99.069363 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 22.099 (S_DIST_RNA) chem. 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: -486.166395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.166395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.006106 (E_RNA) where: Base-Base interactions energy: -337.462 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.127 local terms energy: -163.417465 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 14.840 (S_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: 203 Temperature: 0.950000 Total energy: -477.876660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.876660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.530529 (E_RNA) where: Base-Base interactions energy: -328.266 where: short stacking energy: -146.533 Base-Backbone interact. energy: -0.000 local terms energy: -163.264526 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 13.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -457.684133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.684133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.588347 (E_RNA) where: Base-Base interactions energy: -318.531 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.025 local terms energy: -151.032734 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 11.904 (S_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: -444.670982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.670982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.859445 (E_RNA) where: Base-Base interactions energy: -306.734 where: short stacking energy: -144.581 Base-Backbone interact. energy: -0.006 local terms energy: -153.119387 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 15.188 (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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -404.024159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.024159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.641233 (E_RNA) where: Base-Base interactions energy: -281.604 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.385 local terms energy: -134.712097 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 12.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -396.066513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.066513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.284992 (E_RNA) where: Base-Base interactions energy: -282.705 where: short stacking energy: -122.895 Base-Backbone interact. energy: 0.219 local terms energy: -130.799029 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 17.218 (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: 203 Temperature: 1.200000 Total energy: -430.564976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.564976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.305460 (E_RNA) where: Base-Base interactions energy: -311.312 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.275 local terms energy: -131.329006 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 11.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -311.595821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.595821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.375285 (E_RNA) where: Base-Base interactions energy: -233.622 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.084 local terms energy: -102.909861 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 23.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -299.659647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.659647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.705666 (E_RNA) where: Base-Base interactions energy: -209.430 where: short stacking energy: -89.352 Base-Backbone interact. energy: -0.942 local terms energy: -113.333138 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 24.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -263.151828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.151828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.806743 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -82.179 Base-Backbone interact. energy: -1.526 local terms energy: -92.119870 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 23.655 (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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -478.102389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.102389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.530154 (E_RNA) where: Base-Base interactions energy: -334.485 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.492 local terms energy: -160.553719 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 17.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -477.244932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.244932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.331554 (E_RNA) where: Base-Base interactions energy: -330.925 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.080 local terms energy: -163.326760 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 17.087 (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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -448.779461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.779461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.686004 (E_RNA) where: Base-Base interactions energy: -307.086 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.042 local terms energy: -154.558276 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -436.232413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.232413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.342570 (E_RNA) where: Base-Base interactions energy: -301.897 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.423 local terms energy: -151.022104 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 17.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -433.996408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.996408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.339149 (E_RNA) where: Base-Base interactions energy: -298.092 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.102 local terms energy: -148.145172 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 12.343 (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: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -393.211018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.211018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.177676 (E_RNA) where: Base-Base interactions energy: -276.048 where: short stacking energy: -110.472 Base-Backbone interact. energy: 1.289 local terms energy: -136.418360 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 17.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -412.346882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.346882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.245103 (E_RNA) where: Base-Base interactions energy: -280.300 where: short stacking energy: -129.711 Base-Backbone interact. energy: -0.070 local terms energy: -145.875007 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 13.898 (S_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: 204 Temperature: 1.250000 Total energy: -339.659862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.659862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.004436 (E_RNA) where: Base-Base interactions energy: -252.292 where: short stacking energy: -103.874 Base-Backbone interact. energy: -0.130 local terms energy: -108.109423 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -290.771885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.771885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.165610 (E_RNA) where: Base-Base interactions energy: -206.985 where: short stacking energy: -98.259 Base-Backbone interact. energy: -0.454 local terms energy: -105.726266 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 22.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -287.731294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.731294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.859901 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -83.672 Base-Backbone interact. energy: -0.471 local terms energy: -97.029859 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 26.129 (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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -490.901152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.901152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.646419 (E_RNA) where: Base-Base interactions energy: -344.060 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.003 local terms energy: -161.583140 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 14.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -486.560969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.560969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.645968 (E_RNA) where: Base-Base interactions energy: -347.785 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.003 local terms energy: -152.623461 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -478.167111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.167111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.942725 (E_RNA) where: Base-Base interactions energy: -331.570 where: short stacking energy: -149.794 Base-Backbone interact. energy: 0.737 local terms energy: -162.109678 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 14.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -440.295269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.295269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.047861 (E_RNA) where: Base-Base interactions energy: -311.526 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.634 local terms energy: -140.887440 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 12.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -436.093406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.093406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.847741 (E_RNA) where: Base-Base interactions energy: -311.894 where: short stacking energy: -141.185 Base-Backbone interact. energy: -0.225 local terms energy: -144.816079 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 20.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -357.718864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.718864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.347644 (E_RNA) where: Base-Base interactions energy: -254.458 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.170 local terms energy: -120.720000 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 17.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -364.364579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.364579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.789495 (E_RNA) where: Base-Base interactions energy: -249.190 where: short stacking energy: -113.050 Base-Backbone interact. energy: -0.027 local terms energy: -127.572935 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 12.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -354.901786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.901786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.427159 (E_RNA) where: Base-Base interactions energy: -254.360 where: short stacking energy: -108.417 Base-Backbone interact. energy: -0.219 local terms energy: -127.847661 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 27.525 (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: 205 Temperature: 1.300000 Total energy: -311.911203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.911203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.819051 (E_RNA) where: Base-Base interactions energy: -219.627 where: short stacking energy: -92.379 Base-Backbone interact. energy: -0.531 local terms energy: -115.660842 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 23.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -306.009426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.009426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.193913 (E_RNA) where: Base-Base interactions energy: -212.754 where: short stacking energy: -98.109 Base-Backbone interact. energy: -0.103 local terms energy: -111.616631 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 18.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -493.302297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.302297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.130771 (E_RNA) where: Base-Base interactions energy: -334.988 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.057 local terms energy: -173.266718 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 13.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -472.562818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.562818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.628554 (E_RNA) where: Base-Base interactions energy: -332.917 where: short stacking energy: -162.794 Base-Backbone interact. energy: 0.155 local terms energy: -153.866792 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 14.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -459.059817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.059817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.638568 (E_RNA) where: Base-Base interactions energy: -320.468 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.640 local terms energy: -159.155706 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 19.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -463.617513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.617513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.948166 (E_RNA) where: Base-Base interactions energy: -317.687 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.004 local terms energy: -162.257163 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 16.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -426.549858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.549858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.508811 (E_RNA) where: Base-Base interactions energy: -303.656 where: short stacking energy: -126.264 Base-Backbone interact. energy: -0.529 local terms energy: -142.324339 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 19.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -375.312819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.312819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.697548 (E_RNA) where: Base-Base interactions energy: -263.259 where: short stacking energy: -103.462 Base-Backbone interact. energy: -1.009 local terms energy: -130.429184 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 19.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -354.228361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.228361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.939319 (E_RNA) where: Base-Base interactions energy: -256.690 where: short stacking energy: -105.964 Base-Backbone interact. energy: -0.172 local terms energy: -117.077264 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 19.711 (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: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -366.114031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.114031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.115550 (E_RNA) where: Base-Base interactions energy: -240.664 where: short stacking energy: -115.086 Base-Backbone interact. energy: -0.090 local terms energy: -140.362049 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 15.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -321.630833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.630833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.414173 (E_RNA) where: Base-Base interactions energy: -230.190 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.338 local terms energy: -109.886872 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 18.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -337.544747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.544747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.040157 (E_RNA) where: Base-Base interactions energy: -249.124 where: short stacking energy: -90.156 Base-Backbone interact. energy: -0.060 local terms energy: -106.856093 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 18.495 (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: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -488.665124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.665124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.172337 (E_RNA) where: Base-Base interactions energy: -341.476 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.001 local terms energy: -162.263288 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 13.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -473.630344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.630344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.285395 (E_RNA) where: Base-Base interactions energy: -333.258 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.003 local terms energy: -156.128794 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 15.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -469.973328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.973328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.602946 (E_RNA) where: Base-Base interactions energy: -327.221 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.119 local terms energy: -158.263342 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 15.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -451.577878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.577878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.851468 (E_RNA) where: Base-Base interactions energy: -320.417 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.312 local terms energy: -144.122425 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 13.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -441.882224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.882224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.729365 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.107 local terms energy: -147.971873 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 19.847 (S_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: 207 Temperature: 1.150000 Total energy: -380.701303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.701303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.187269 (E_RNA) where: Base-Base interactions energy: -273.332 where: short stacking energy: -115.886 Base-Backbone interact. energy: -0.031 local terms energy: -123.823883 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 16.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -354.236650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.236650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.763445 (E_RNA) where: Base-Base interactions energy: -262.950 where: short stacking energy: -108.472 Base-Backbone interact. energy: 0.988 local terms energy: -113.800732 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 21.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -342.380428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.380428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.449327 (E_RNA) where: Base-Base interactions energy: -241.969 where: short stacking energy: -115.025 Base-Backbone interact. energy: 0.696 local terms energy: -118.176500 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 17.069 (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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -339.613285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.613285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.267411 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -104.648 Base-Backbone interact. energy: -0.287 local terms energy: -123.737329 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 19.654 (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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -303.428160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.428160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.331942 (E_RNA) where: Base-Base interactions energy: -208.095 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.468 local terms energy: -121.768471 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 26.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -479.193187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.193187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.037068 (E_RNA) where: Base-Base interactions energy: -334.571 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.003 local terms energy: -158.463335 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 13.844 (S_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: 208 Temperature: 0.950000 Total energy: -478.026259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.026259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.077211 (E_RNA) where: Base-Base interactions energy: -320.808 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.217 local terms energy: -169.052861 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 12.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -458.076716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.076716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.493816 (E_RNA) where: Base-Base interactions energy: -319.920 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.003 local terms energy: -153.571224 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 15.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -467.460381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.460381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966731 (E_RNA) where: Base-Base interactions energy: -327.934 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.003 local terms energy: -153.030277 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 13.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -432.765298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.765298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.865630 (E_RNA) where: Base-Base interactions energy: -310.532 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.392 local terms energy: -137.941647 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 16.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -382.952146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.952146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.351824 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.303 local terms energy: -123.420272 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 21.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -363.328592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.328592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.809093 (E_RNA) where: Base-Base interactions energy: -258.021 where: short stacking energy: -108.307 Base-Backbone interact. energy: -0.573 local terms energy: -119.215167 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 14.481 (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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -355.575952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.575952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.925634 (E_RNA) where: Base-Base interactions energy: -243.662 where: short stacking energy: -108.750 Base-Backbone interact. energy: -0.157 local terms energy: -131.107476 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 19.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -389.856118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.856118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.539164 (E_RNA) where: Base-Base interactions energy: -280.860 where: short stacking energy: -128.777 Base-Backbone interact. energy: 0.443 local terms energy: -130.122729 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 20.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -254.757611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.757611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.848765 (E_RNA) where: Base-Base interactions energy: -167.680 where: short stacking energy: -71.336 Base-Backbone interact. energy: -0.307 local terms energy: -109.861344 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 23.091 (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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -497.409555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098858 (E_RNA) where: Base-Base interactions energy: -340.120 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.011 local terms energy: -171.967908 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 14.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -468.524835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.524835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.065660 (E_RNA) where: Base-Base interactions energy: -326.941 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.492 local terms energy: -155.631932 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 14.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -456.923743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.923743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.149475 (E_RNA) where: Base-Base interactions energy: -314.804 where: short stacking energy: -142.032 Base-Backbone interact. energy: 0.668 local terms energy: -155.013091 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 12.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -453.428527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.428527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.797640 (E_RNA) where: Base-Base interactions energy: -318.121 where: short stacking energy: -144.370 Base-Backbone interact. energy: -0.005 local terms energy: -148.671803 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 13.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -426.508422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.508422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.368296 (E_RNA) where: Base-Base interactions energy: -300.672 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.049 local terms energy: -146.647762 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 20.860 (S_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: 209 Temperature: 1.150000 Total energy: -377.330891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.330891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.526759 (E_RNA) where: Base-Base interactions energy: -272.890 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.042 local terms energy: -129.634644 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 25.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -385.581491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.581491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.410112 (E_RNA) where: Base-Base interactions energy: -285.963 where: short stacking energy: -120.967 Base-Backbone interact. energy: -0.489 local terms energy: -119.958512 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 20.829 (S_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: 209 Temperature: 1.250000 Total energy: -368.879995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.879995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.140491 (E_RNA) where: Base-Base interactions energy: -250.467 where: short stacking energy: -123.828 Base-Backbone interact. energy: -0.218 local terms energy: -134.455296 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 16.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -358.135899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.135899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.669165 (E_RNA) where: Base-Base interactions energy: -246.842 where: short stacking energy: -99.924 Base-Backbone interact. energy: -0.045 local terms energy: -133.781451 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 22.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -264.618197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.618197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.595664 (E_RNA) where: Base-Base interactions energy: -187.409 where: short stacking energy: -86.655 Base-Backbone interact. energy: 1.258 local terms energy: -104.444678 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 25.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -483.150604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.150604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.030643 (E_RNA) where: Base-Base interactions energy: -335.964 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.005 local terms energy: -162.062204 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 14.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -471.778239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.778239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.008102 (E_RNA) where: Base-Base interactions energy: -337.716 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.083 local terms energy: -148.208700 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 14.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -460.607202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.607202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.749308 (E_RNA) where: Base-Base interactions energy: -310.954 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.000 local terms energy: -164.794853 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 15.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -462.086018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.086018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.094794 (E_RNA) where: Base-Base interactions energy: -318.473 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.128 local terms energy: -156.493033 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 13.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -429.066872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.066872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.506673 (E_RNA) where: Base-Base interactions energy: -296.934 where: short stacking energy: -128.715 Base-Backbone interact. energy: -0.224 local terms energy: -147.348331 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 15.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -376.168322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.168322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.181000 (E_RNA) where: Base-Base interactions energy: -262.415 where: short stacking energy: -120.956 Base-Backbone interact. energy: -1.199 local terms energy: -133.249146 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 19.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -360.205630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.205630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936742 (E_RNA) where: Base-Base interactions energy: -261.137 where: short stacking energy: -112.729 Base-Backbone interact. energy: -1.130 local terms energy: -119.670107 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 21.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -366.503029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.503029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.526765 (E_RNA) where: Base-Base interactions energy: -251.642 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.040 local terms energy: -133.844505 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 19.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -358.665315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.665315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.417688 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.050 local terms energy: -126.448189 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 17.752 (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: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -263.399934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.399934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.479263 (E_RNA) where: Base-Base interactions energy: -173.974 where: short stacking energy: -74.351 Base-Backbone interact. energy: -2.241 local terms energy: -110.263838 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 23.079 (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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -484.588998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.588998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.560359 (E_RNA) where: Base-Base interactions energy: -341.895 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.001 local terms energy: -156.663691 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 13.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -473.186890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.186890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.089364 (E_RNA) where: Base-Base interactions energy: -330.411 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.061 local terms energy: -156.617158 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 13.902 (S_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: 211 Temperature: 1.000000 Total energy: -448.594785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.594785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.467259 (E_RNA) where: Base-Base interactions energy: -322.734 where: short stacking energy: -150.872 Base-Backbone interact. energy: -1.108 local terms energy: -140.624848 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 15.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -444.217930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.217930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.123567 (E_RNA) where: Base-Base interactions energy: -319.407 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.008 local terms energy: -141.708715 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 16.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -433.204939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.204939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.274238 (E_RNA) where: Base-Base interactions energy: -296.822 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.003 local terms energy: -146.449844 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -388.110425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.110425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.716121 (E_RNA) where: Base-Base interactions energy: -275.427 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.209 local terms energy: -129.079652 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 16.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -367.089555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.089555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.737444 (E_RNA) where: Base-Base interactions energy: -258.616 where: short stacking energy: -117.574 Base-Backbone interact. energy: 2.973 local terms energy: -128.095249 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 16.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -380.464738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.464738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.459984 (E_RNA) where: Base-Base interactions energy: -262.651 where: short stacking energy: -123.931 Base-Backbone interact. energy: 0.064 local terms energy: -135.873576 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 17.995 (S_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: 211 Temperature: 1.300000 Total energy: -353.750695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.750695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.852058 (E_RNA) where: Base-Base interactions energy: -261.662 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.301 local terms energy: -106.888817 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 15.101 (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: 211 Temperature: 1.350000 Total energy: -298.091255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.091255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.722838 (E_RNA) where: Base-Base interactions energy: -205.068 where: short stacking energy: -94.047 Base-Backbone interact. energy: 0.039 local terms energy: -114.693374 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 21.632 (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: 212 Temperature: 0.900000 Total energy: -490.406981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.406981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.976780 (E_RNA) where: Base-Base interactions energy: -345.987 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.003 local terms energy: -157.986936 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 13.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -473.279368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.279368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.962151 (E_RNA) where: Base-Base interactions energy: -322.869 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.026 local terms energy: -163.066437 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 12.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -448.464749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.464749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.761432 (E_RNA) where: Base-Base interactions energy: -326.882 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.014 local terms energy: -141.865459 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 20.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -452.744088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.744088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.910032 (E_RNA) where: Base-Base interactions energy: -327.020 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.323 local terms energy: -142.566644 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 17.166 (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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -445.456588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.456588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.516952 (E_RNA) where: Base-Base interactions energy: -303.418 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.045 local terms energy: -155.053974 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 13.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -412.129968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.129968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.999063 (E_RNA) where: Base-Base interactions energy: -300.134 where: short stacking energy: -132.532 Base-Backbone interact. energy: -0.352 local terms energy: -129.513271 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 17.869 (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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -366.751719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.751719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.693489 (E_RNA) where: Base-Base interactions energy: -263.532 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.439 local terms energy: -125.722848 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 22.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -387.986149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.986149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.713275 (E_RNA) where: Base-Base interactions energy: -272.145 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.016 local terms energy: -128.552542 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 12.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -314.334365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.334365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.069375 (E_RNA) where: Base-Base interactions energy: -215.656 where: short stacking energy: -90.259 Base-Backbone interact. energy: 1.204 local terms energy: -121.617965 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 21.735 (S_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: 212 Temperature: 1.350000 Total energy: -290.483748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.483748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.230393 (E_RNA) where: Base-Base interactions energy: -195.386 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.106 local terms energy: -113.738742 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 18.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -485.558360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.558360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.072493 (E_RNA) where: Base-Base interactions energy: -340.922 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.804 local terms energy: -156.346347 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 12.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -470.793898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.793898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.185663 (E_RNA) where: Base-Base interactions energy: -332.414 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.262 local terms energy: -151.509473 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 13.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -451.160893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.160893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.850947 (E_RNA) where: Base-Base interactions energy: -312.926 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.010 local terms energy: -156.915401 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 18.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -465.516136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.516136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.498234 (E_RNA) where: Base-Base interactions energy: -323.577 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.001 local terms energy: -155.920128 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 13.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -456.767373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.767373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.711365 (E_RNA) where: Base-Base interactions energy: -324.633 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.015 local terms energy: -149.062454 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 16.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -421.778249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.778249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.672046 (E_RNA) where: Base-Base interactions energy: -314.840 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.142 local terms energy: -135.766719 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 28.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -365.656879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.656879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.830466 (E_RNA) where: Base-Base interactions energy: -242.617 where: short stacking energy: -107.253 Base-Backbone interact. energy: -0.058 local terms energy: -138.155493 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 15.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -325.517428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.517428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.184840 (E_RNA) where: Base-Base interactions energy: -233.657 where: short stacking energy: -101.343 Base-Backbone interact. energy: 1.985 local terms energy: -112.512371 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 18.667 (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: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -353.347285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.347285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.299449 (E_RNA) where: Base-Base interactions energy: -240.255 where: short stacking energy: -110.172 Base-Backbone interact. energy: 0.253 local terms energy: -127.297423 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 13.952 (S_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: 213 Temperature: 1.350000 Total energy: -307.562758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.562758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.861059 (E_RNA) where: Base-Base interactions energy: -207.258 where: short stacking energy: -97.300 Base-Backbone interact. energy: 1.957 local terms energy: -122.559848 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 20.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -489.585431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.585431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.270297 (E_RNA) where: Base-Base interactions energy: -334.387 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.083 local terms energy: -168.800944 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 13.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -467.800885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.800885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.380234 (E_RNA) where: Base-Base interactions energy: -324.279 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.215 local terms energy: -158.886460 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 15.579 (S_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: 214 Temperature: 1.000000 Total energy: -453.517400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.517400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.435566 (E_RNA) where: Base-Base interactions energy: -321.740 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.110 local terms energy: -149.585924 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 17.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -459.568646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.568646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.067923 (E_RNA) where: Base-Base interactions energy: -318.635 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.335 local terms energy: -156.097691 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 15.499 (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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -446.127853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.127853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.162488 (E_RNA) where: Base-Base interactions energy: -307.714 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.008 local terms energy: -151.440063 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 13.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -419.608298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.608298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.527703 (E_RNA) where: Base-Base interactions energy: -287.097 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.121 local terms energy: -147.608990 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 14.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -356.162690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.162690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.418748 (E_RNA) where: Base-Base interactions energy: -244.611 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.834 local terms energy: -124.973592 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 14.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -357.175407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.175407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.260656 (E_RNA) where: Base-Base interactions energy: -252.510 where: short stacking energy: -113.264 Base-Backbone interact. energy: 1.094 local terms energy: -125.843890 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 20.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -352.555397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.555397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.894231 (E_RNA) where: Base-Base interactions energy: -242.358 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.293 local terms energy: -133.243746 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 23.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -283.904107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.904107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.878429 (E_RNA) where: Base-Base interactions energy: -192.587 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.711 local terms energy: -118.580407 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 27.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -485.969182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.969182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.392358 (E_RNA) where: Base-Base interactions energy: -335.370 where: short stacking energy: -142.721 Base-Backbone interact. energy: -0.107 local terms energy: -166.915799 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 16.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -474.942155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.942155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.595180 (E_RNA) where: Base-Base interactions energy: -327.745 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.028 local terms energy: -162.822388 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 15.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -448.237196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.237196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.222778 (E_RNA) where: Base-Base interactions energy: -314.694 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.186 local terms energy: -147.343235 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 13.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -463.405004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.405004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.570605 (E_RNA) where: Base-Base interactions energy: -328.018 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.215 local terms energy: -148.338349 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 13.166 (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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -440.264398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.264398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.608422 (E_RNA) where: Base-Base interactions energy: -300.584 where: short stacking energy: -137.375 Base-Backbone interact. energy: -0.295 local terms energy: -150.729377 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 11.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -416.976995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.976995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.514063 (E_RNA) where: Base-Base interactions energy: -289.438 where: short stacking energy: -135.285 Base-Backbone interact. energy: 1.077 local terms energy: -147.152942 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 18.537 (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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -333.277273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.277273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.065893 (E_RNA) where: Base-Base interactions energy: -225.529 where: short stacking energy: -96.350 Base-Backbone interact. energy: -0.601 local terms energy: -126.935433 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 19.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -350.964005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.964005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.518907 (E_RNA) where: Base-Base interactions energy: -239.779 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.174 local terms energy: -131.565944 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 20.555 (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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -337.953806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.953806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.521816 (E_RNA) where: Base-Base interactions energy: -231.803 where: short stacking energy: -114.641 Base-Backbone interact. energy: 0.313 local terms energy: -127.649763 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 18.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -285.895328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.895328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.693138 (E_RNA) where: Base-Base interactions energy: -199.665 where: short stacking energy: -85.778 Base-Backbone interact. energy: -0.570 local terms energy: -109.457673 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 23.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -491.596192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.596192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.733103 (E_RNA) where: Base-Base interactions energy: -339.448 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.038 local terms energy: -167.247405 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 15.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -468.098219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.098219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.022077 (E_RNA) where: Base-Base interactions energy: -348.830 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.475 local terms energy: -141.717124 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 22.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -465.481801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.481801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.193388 (E_RNA) where: Base-Base interactions energy: -332.438 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.350 local terms energy: -147.405054 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 14.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -436.798262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.798262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.402420 (E_RNA) where: Base-Base interactions energy: -301.899 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.019 local terms energy: -152.484496 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 17.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -431.669725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.669725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.485673 (E_RNA) where: Base-Base interactions energy: -298.533 where: short stacking energy: -132.947 Base-Backbone interact. energy: -0.186 local terms energy: -154.766844 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 21.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -430.639991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.639991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.484776 (E_RNA) where: Base-Base interactions energy: -295.764 where: short stacking energy: -133.326 Base-Backbone interact. energy: -0.038 local terms energy: -145.682524 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 10.845 (S_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: -379.724328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.724328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.115873 (E_RNA) where: Base-Base interactions energy: -266.754 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.400 local terms energy: -128.961873 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 16.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -326.243619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.243619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.979033 (E_RNA) where: Base-Base interactions energy: -226.617 where: short stacking energy: -98.319 Base-Backbone interact. energy: -0.448 local terms energy: -125.914725 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 26.735 (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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -293.386030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.386030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.745009 (E_RNA) where: Base-Base interactions energy: -198.398 where: short stacking energy: -88.182 Base-Backbone interact. energy: -0.904 local terms energy: -114.442466 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 20.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -285.863785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.863785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.776567 (E_RNA) where: Base-Base interactions energy: -190.585 where: short stacking energy: -91.457 Base-Backbone interact. energy: -0.419 local terms energy: -117.772862 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 22.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -481.596671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.596671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.963844 (E_RNA) where: Base-Base interactions energy: -335.988 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.019 local terms energy: -158.956680 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 13.367 (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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -469.863335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.863335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.435184 (E_RNA) where: Base-Base interactions energy: -320.708 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.001 local terms energy: -166.725881 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 17.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -457.635441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.635441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.121174 (E_RNA) where: Base-Base interactions energy: -330.226 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.201 local terms energy: -148.694135 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 21.486 (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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -440.177771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.177771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.284949 (E_RNA) where: Base-Base interactions energy: -313.582 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.240 local terms energy: -146.463496 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 20.107 (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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -449.233566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.233566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.629996 (E_RNA) where: Base-Base interactions energy: -317.354 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.020 local terms energy: -149.255784 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 17.396 (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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -407.593360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.593360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.657736 (E_RNA) where: Base-Base interactions energy: -275.163 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.019 local terms energy: -144.475037 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 12.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -434.987386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.987386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.399151 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.289 local terms energy: -138.918208 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 11.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -325.961879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.961879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.688726 (E_RNA) where: Base-Base interactions energy: -237.414 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.126 local terms energy: -110.148907 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 21.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -270.446075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.446075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.315334 (E_RNA) where: Base-Base interactions energy: -182.001 where: short stacking energy: -72.246 Base-Backbone interact. energy: -1.129 local terms energy: -110.185599 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 22.869 (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: 217 Temperature: 1.350000 Total energy: -234.971015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.971015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.600865 (E_RNA) where: Base-Base interactions energy: -160.003 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.219 local terms energy: -106.379436 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 31.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -480.152722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.152722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.238358 (E_RNA) where: Base-Base interactions energy: -326.678 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.066 local terms energy: -167.494694 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 14.086 (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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -479.973047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.973047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.518811 (E_RNA) where: Base-Base interactions energy: -329.350 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.648 local terms energy: -163.521105 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 13.546 (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: 218 Temperature: 1.000000 Total energy: -448.841351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.841351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.459577 (E_RNA) where: Base-Base interactions energy: -315.888 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.007 local terms energy: -148.564030 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 15.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -458.982413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.982413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.765363 (E_RNA) where: Base-Base interactions energy: -327.187 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.306 local terms energy: -149.271883 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 17.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -421.558670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.558670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.160635 (E_RNA) where: Base-Base interactions energy: -296.702 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.222 local terms energy: -141.236456 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 16.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -405.128952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.128952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.221771 (E_RNA) where: Base-Base interactions energy: -279.475 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.441 local terms energy: -142.305787 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 17.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -429.457450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.457450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.309416 (E_RNA) where: Base-Base interactions energy: -292.103 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.048 local terms energy: -148.159063 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 10.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -320.615008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.615008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.373569 (E_RNA) where: Base-Base interactions energy: -234.996 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.723 local terms energy: -107.655067 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 22.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -263.632413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.632413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.702814 (E_RNA) where: Base-Base interactions energy: -180.988 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.204 local terms energy: -102.510538 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 20.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -266.768041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.768041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.225501 (E_RNA) where: Base-Base interactions energy: -179.405 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.324 local terms energy: -111.715802 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 24.457 (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: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -488.183375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.183375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.046939 (E_RNA) where: Base-Base interactions energy: -335.265 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.617 local terms energy: -165.164713 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 12.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -473.631769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.631769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.240731 (E_RNA) where: Base-Base interactions energy: -338.827 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.066 local terms energy: -148.348383 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 13.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -448.692433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.692433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.320138 (E_RNA) where: Base-Base interactions energy: -306.179 where: short stacking energy: -139.219 Base-Backbone interact. energy: -0.159 local terms energy: -157.533374 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 14.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -457.046448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.046448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.666632 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.022 local terms energy: -146.381781 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 16.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -423.524642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.524642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.559451 (E_RNA) where: Base-Base interactions energy: -306.094 where: short stacking energy: -136.586 Base-Backbone interact. energy: -0.043 local terms energy: -136.422404 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 19.035 (S_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: 219 Temperature: 1.150000 Total energy: -441.556781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.556781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.381578 (E_RNA) where: Base-Base interactions energy: -308.238 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.237 local terms energy: -148.906607 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 15.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -408.020780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.020780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.394976 (E_RNA) where: Base-Base interactions energy: -280.755 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.074 local terms energy: -142.565723 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 15.374 (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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -347.166141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.166141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.418013 (E_RNA) where: Base-Base interactions energy: -246.166 where: short stacking energy: -90.525 Base-Backbone interact. energy: 0.993 local terms energy: -123.244483 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 21.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -293.925195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.925195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.502754 (E_RNA) where: Base-Base interactions energy: -193.782 where: short stacking energy: -92.855 Base-Backbone interact. energy: 1.021 local terms energy: -131.742298 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 30.578 (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: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -292.613624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.613624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.306785 (E_RNA) where: Base-Base interactions energy: -191.390 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.685 local terms energy: -119.231872 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 18.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -483.821937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.821937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.314247 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.020 local terms energy: -165.879254 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 15.492 (S_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: -479.629859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.629859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.059087 (E_RNA) where: Base-Base interactions energy: -331.582 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.661 local terms energy: -159.816787 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 12.429 (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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -471.174293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.174293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.084021 (E_RNA) where: Base-Base interactions energy: -335.121 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.269 local terms energy: -149.694734 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 13.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -442.038268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.038268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.775744 (E_RNA) where: Base-Base interactions energy: -309.221 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.654 local terms energy: -145.899896 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 13.737 (S_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: 220 Temperature: 1.100000 Total energy: -448.511592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.511592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.670144 (E_RNA) where: Base-Base interactions energy: -324.495 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.636 local terms energy: -139.538763 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 16.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -422.002299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.002299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.241592 (E_RNA) where: Base-Base interactions energy: -298.401 where: short stacking energy: -135.869 Base-Backbone interact. energy: -0.062 local terms energy: -145.778433 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 22.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -416.696714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.696714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.035228 (E_RNA) where: Base-Base interactions energy: -299.250 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.263 local terms energy: -133.522049 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 16.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -313.465676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.465676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.909256 (E_RNA) where: Base-Base interactions energy: -216.190 where: short stacking energy: -86.968 Base-Backbone interact. energy: -1.074 local terms energy: -115.644672 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 19.444 (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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -297.653713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.653713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.989414 (E_RNA) where: Base-Base interactions energy: -209.877 where: short stacking energy: -89.355 Base-Backbone interact. energy: 0.014 local terms energy: -114.126617 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 26.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -301.388896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.388896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.913917 (E_RNA) where: Base-Base interactions energy: -202.617 where: short stacking energy: -94.555 Base-Backbone interact. energy: 0.565 local terms energy: -118.861908 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 19.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -490.366033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.366033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.206512 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.016 local terms energy: -164.920896 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 15.840 (S_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: 221 Temperature: 0.950000 Total energy: -476.671129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.671129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.575585 (E_RNA) where: Base-Base interactions energy: -326.301 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.005 local terms energy: -164.268987 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -471.245431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.523609 (E_RNA) where: Base-Base interactions energy: -320.048 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.138 local terms energy: -165.337104 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 14.278 (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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -421.421800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.421800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.049318 (E_RNA) where: Base-Base interactions energy: -291.901 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.053 local terms energy: -144.095155 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 14.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -440.196999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.196999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.269656 (E_RNA) where: Base-Base interactions energy: -298.389 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.002 local terms energy: -154.878972 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 13.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -413.393813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.393813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.818108 (E_RNA) where: Base-Base interactions energy: -286.786 where: short stacking energy: -125.904 Base-Backbone interact. energy: -0.222 local terms energy: -144.810141 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 18.424 (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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -404.316834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.316834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.777735 (E_RNA) where: Base-Base interactions energy: -285.339 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.047 local terms energy: -140.391902 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 21.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -304.252503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.252503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.340201 (E_RNA) where: Base-Base interactions energy: -214.967 where: short stacking energy: -109.788 Base-Backbone interact. energy: 1.494 local terms energy: -117.866906 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 27.088 (S_DIST_RNA) chem. 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: -316.751552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.751552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.277314 (E_RNA) where: Base-Base interactions energy: -230.350 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.175 local terms energy: -107.752577 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 21.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -312.646162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.646162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.885638 (E_RNA) where: Base-Base interactions energy: -219.874 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.833 local terms energy: -116.178843 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 24.239 (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: 222 Temperature: 0.900000 Total energy: -490.844561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.139667 (E_RNA) where: Base-Base interactions energy: -342.185 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.044 local terms energy: -160.910377 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 12.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -480.093204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.093204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320128 (E_RNA) where: Base-Base interactions energy: -341.456 where: short stacking energy: -154.120 Base-Backbone interact. energy: 0.151 local terms energy: -151.015111 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 12.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -463.756068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.756068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.960434 (E_RNA) where: Base-Base interactions energy: -319.600 where: short stacking energy: -138.868 Base-Backbone interact. energy: 0.515 local terms energy: -156.010064 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 11.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -439.106401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.106401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.808580 (E_RNA) where: Base-Base interactions energy: -311.920 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.109 local terms energy: -141.779589 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 14.702 (S_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: 222 Temperature: 1.100000 Total energy: -444.646470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.646470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.769896 (E_RNA) where: Base-Base interactions energy: -308.215 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.200 local terms energy: -148.355666 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 12.123 (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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -418.611925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.611925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.421064 (E_RNA) where: Base-Base interactions energy: -290.830 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.330 local terms energy: -141.261106 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 13.809 (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: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -402.201566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.201566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.061674 (E_RNA) where: Base-Base interactions energy: -280.023 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.012 local terms energy: -142.026560 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 19.860 (S_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: 222 Temperature: 1.250000 Total energy: -299.584508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.584508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.953406 (E_RNA) where: Base-Base interactions energy: -213.483 where: short stacking energy: -92.844 Base-Backbone interact. energy: -0.719 local terms energy: -115.751120 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 30.369 (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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -291.794035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.794035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.242365 (E_RNA) where: Base-Base interactions energy: -200.293 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.987 local terms energy: -111.961598 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 21.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -329.828842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.828842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.553850 (E_RNA) where: Base-Base interactions energy: -241.270 where: short stacking energy: -105.308 Base-Backbone interact. energy: -0.904 local terms energy: -111.380668 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 23.725 (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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -487.682744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.682744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.569150 (E_RNA) where: Base-Base interactions energy: -337.192 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.028 local terms energy: -164.348741 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 13.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -474.374244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.374244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561903 (E_RNA) where: Base-Base interactions energy: -337.707 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.167 local terms energy: -147.687816 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 11.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -466.898280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.898280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.317957 (E_RNA) where: Base-Base interactions energy: -326.353 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.015 local terms energy: -153.949854 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 13.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -439.379864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.379864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.849965 (E_RNA) where: Base-Base interactions energy: -317.006 where: short stacking energy: -140.609 Base-Backbone interact. energy: 1.422 local terms energy: -141.266259 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 17.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -439.303051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.303051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.118757 (E_RNA) where: Base-Base interactions energy: -308.842 where: short stacking energy: -135.666 Base-Backbone interact. energy: -0.053 local terms energy: -147.223731 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 16.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -420.293043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.293043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.656005 (E_RNA) where: Base-Base interactions energy: -281.296 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.001 local terms energy: -156.358963 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 17.363 (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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -429.432975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.432975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.931601 (E_RNA) where: Base-Base interactions energy: -299.055 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.027 local terms energy: -145.848970 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 15.499 (S_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: 223 Temperature: 1.250000 Total energy: -298.572207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.572207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.332490 (E_RNA) where: Base-Base interactions energy: -202.301 where: short stacking energy: -102.023 Base-Backbone interact. energy: 0.650 local terms energy: -118.680932 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 21.760 (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: 223 Temperature: 1.300000 Total energy: -286.101564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.101564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.506207 (E_RNA) where: Base-Base interactions energy: -192.638 where: short stacking energy: -97.355 Base-Backbone interact. energy: -0.491 local terms energy: -113.377338 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 20.405 (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: 223 Temperature: 1.350000 Total energy: -303.376555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.376555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.527438 (E_RNA) where: Base-Base interactions energy: -205.764 where: short stacking energy: -82.334 Base-Backbone interact. energy: -0.190 local terms energy: -123.573059 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 26.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -485.199113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.199113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.678618 (E_RNA) where: Base-Base interactions energy: -338.542 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.113 local terms energy: -162.023419 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 15.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -476.960045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.960045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.699806 (E_RNA) where: Base-Base interactions energy: -331.811 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.003 local terms energy: -157.885431 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 12.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -479.188508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.188508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.851743 (E_RNA) where: Base-Base interactions energy: -334.541 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.356 local terms energy: -155.954880 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 11.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -443.850950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.850950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.058455 (E_RNA) where: Base-Base interactions energy: -304.948 where: short stacking energy: -141.058 Base-Backbone interact. energy: -0.008 local terms energy: -153.102197 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 14.208 (S_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: 224 Temperature: 1.100000 Total energy: -407.258366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.258366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.994502 (E_RNA) where: Base-Base interactions energy: -268.011 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.079 local terms energy: -151.558341 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 11.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -418.883889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.883889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.495189 (E_RNA) where: Base-Base interactions energy: -290.036 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.010 local terms energy: -144.448618 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 15.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -416.609991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.609991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.695952 (E_RNA) where: Base-Base interactions energy: -292.574 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.003 local terms energy: -140.119243 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 16.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -342.828295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.828295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.536835 (E_RNA) where: Base-Base interactions energy: -232.619 where: short stacking energy: -105.690 Base-Backbone interact. energy: -0.197 local terms energy: -125.721474 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 15.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -287.747805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.747805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.443291 (E_RNA) where: Base-Base interactions energy: -201.889 where: short stacking energy: -76.719 Base-Backbone interact. energy: -0.123 local terms energy: -110.431166 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 24.695 (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: 224 Temperature: 1.350000 Total energy: -240.935031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.935031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.888202 (E_RNA) where: Base-Base interactions energy: -168.172 where: short stacking energy: -75.080 Base-Backbone interact. energy: -0.612 local terms energy: -101.104061 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 28.953 (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: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -488.521632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.521632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.868815 (E_RNA) where: Base-Base interactions energy: -341.726 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.011 local terms energy: -160.131972 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 13.347 (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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -467.175369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.175369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.374883 (E_RNA) where: Base-Base interactions energy: -325.707 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.002 local terms energy: -156.665992 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 15.200 (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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -469.176743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.176743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.037946 (E_RNA) where: Base-Base interactions energy: -331.442 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.023 local terms energy: -152.573102 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 14.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -432.751655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.751655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.314289 (E_RNA) where: Base-Base interactions energy: -303.494 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.615 local terms energy: -145.204922 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 16.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -433.081379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.081379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.595942 (E_RNA) where: Base-Base interactions energy: -304.549 where: short stacking energy: -147.068 Base-Backbone interact. energy: -0.596 local terms energy: -144.804231 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 16.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -405.047201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.047201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.651266 (E_RNA) where: Base-Base interactions energy: -276.296 where: short stacking energy: -135.212 Base-Backbone interact. energy: -0.032 local terms energy: -145.323183 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 16.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -385.957558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.957558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.333689 (E_RNA) where: Base-Base interactions energy: -273.379 where: short stacking energy: -113.785 Base-Backbone interact. energy: -0.153 local terms energy: -134.255767 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 21.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -325.650337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.650337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.849320 (E_RNA) where: Base-Base interactions energy: -238.579 where: short stacking energy: -90.746 Base-Backbone interact. energy: 0.273 local terms energy: -116.543097 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 29.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -350.607737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.607737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.801253 (E_RNA) where: Base-Base interactions energy: -247.026 where: short stacking energy: -100.290 Base-Backbone interact. energy: 1.032 local terms energy: -121.807736 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 17.194 (S_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: 225 Temperature: 1.350000 Total energy: -284.711922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.711922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.912742 (E_RNA) where: Base-Base interactions energy: -186.878 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.677 local terms energy: -124.358349 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 27.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -474.208146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.208146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.912916 (E_RNA) where: Base-Base interactions energy: -325.599 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.037 local terms energy: -162.530516 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 13.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -484.121363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.121363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.581371 (E_RNA) where: Base-Base interactions energy: -342.665 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.811 local terms energy: -154.104700 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 13.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -478.255771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.255771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.049330 (E_RNA) where: Base-Base interactions energy: -334.494 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.001 local terms energy: -154.553871 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -469.278392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.278392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.752880 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -154.782 Base-Backbone interact. energy: -1.019 local terms energy: -162.974099 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 16.474 (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: 226 Temperature: 1.100000 Total energy: -431.343325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.343325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.233062 (E_RNA) where: Base-Base interactions energy: -290.128 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.031 local terms energy: -155.074574 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 13.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -401.070778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.070778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.749135 (E_RNA) where: Base-Base interactions energy: -286.454 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.065 local terms energy: -129.230331 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 14.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -355.706650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.706650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.288451 (E_RNA) where: Base-Base interactions energy: -253.813 where: short stacking energy: -106.850 Base-Backbone interact. energy: -0.143 local terms energy: -124.332422 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 22.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -412.090291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.090291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.536381 (E_RNA) where: Base-Base interactions energy: -273.015 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.048 local terms energy: -150.473220 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 11.446 (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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -315.353509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.353509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.723710 (E_RNA) where: Base-Base interactions energy: -226.441 where: short stacking energy: -101.170 Base-Backbone interact. energy: -0.465 local terms energy: -107.817324 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 19.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -262.119838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.119838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.507206 (E_RNA) where: Base-Base interactions energy: -181.433 where: short stacking energy: -92.572 Base-Backbone interact. energy: -0.163 local terms energy: -104.911933 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 24.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -459.106399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.106399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.555475 (E_RNA) where: Base-Base interactions energy: -311.565 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.038 local terms energy: -160.517343 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -480.511665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.511665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.041771 (E_RNA) where: Base-Base interactions energy: -329.681 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.723 local terms energy: -163.637465 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 13.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -476.682882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.682882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815528 (E_RNA) where: Base-Base interactions energy: -338.382 where: short stacking energy: -157.735 Base-Backbone interact. energy: 0.169 local terms energy: -151.602559 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 13.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -458.742445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.742445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.466550 (E_RNA) where: Base-Base interactions energy: -329.486 where: short stacking energy: -151.061 Base-Backbone interact. energy: 0.504 local terms energy: -146.485131 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 16.724 (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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -437.564236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.564236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.702394 (E_RNA) where: Base-Base interactions energy: -302.999 where: short stacking energy: -140.112 Base-Backbone interact. energy: -0.640 local terms energy: -150.063800 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 16.138 (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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -428.129162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.129162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.494146 (E_RNA) where: Base-Base interactions energy: -292.028 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.200 local terms energy: -151.265822 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 15.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -354.450200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.450200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.176234 (E_RNA) where: Base-Base interactions energy: -252.452 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.841 local terms energy: -126.883837 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 25.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -384.773304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.773304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.286453 (E_RNA) where: Base-Base interactions energy: -265.777 where: short stacking energy: -119.747 Base-Backbone interact. energy: -0.056 local terms energy: -132.453183 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 13.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -332.198157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.198157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.742620 (E_RNA) where: Base-Base interactions energy: -254.214 where: short stacking energy: -101.255 Base-Backbone interact. energy: 7.139 local terms energy: -105.668268 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 20.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -255.206309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.206309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.919900 (E_RNA) where: Base-Base interactions energy: -181.841 where: short stacking energy: -79.305 Base-Backbone interact. energy: 0.877 local terms energy: -100.955484 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 26.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -493.796278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.796278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.925828 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.012 local terms energy: -156.626340 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 13.130 (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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -489.734866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.734866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.079138 (E_RNA) where: Base-Base interactions energy: -336.657 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.002 local terms energy: -167.057645 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 12.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -461.873521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.873521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.271195 (E_RNA) where: Base-Base interactions energy: -331.756 where: short stacking energy: -158.618 Base-Backbone interact. energy: 0.044 local terms energy: -143.558444 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 13.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -438.467302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.467302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.153562 (E_RNA) where: Base-Base interactions energy: -318.971 where: short stacking energy: -145.304 Base-Backbone interact. energy: 1.065 local terms energy: -135.247174 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 14.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -424.910557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.910557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.587780 (E_RNA) where: Base-Base interactions energy: -289.316 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.035 local terms energy: -147.970687 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 11.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -417.607928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.607928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.663982 (E_RNA) where: Base-Base interactions energy: -287.483 where: short stacking energy: -134.368 Base-Backbone interact. energy: 1.084 local terms energy: -145.265057 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 14.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -424.720268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.720268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.098783 (E_RNA) where: Base-Base interactions energy: -294.908 where: short stacking energy: -137.753 Base-Backbone interact. energy: -0.018 local terms energy: -146.477386 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 15.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -350.734105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.734105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.280369 (E_RNA) where: Base-Base interactions energy: -250.056 where: short stacking energy: -104.250 Base-Backbone interact. energy: 0.519 local terms energy: -117.743678 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 16.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -330.746276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.746276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.739494 (E_RNA) where: Base-Base interactions energy: -238.435 where: short stacking energy: -92.869 Base-Backbone interact. energy: -1.319 local terms energy: -108.985380 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 17.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -228.740455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.740455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.698409 (E_RNA) where: Base-Base interactions energy: -140.386 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.318 local terms energy: -120.993886 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 32.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -482.678659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.678659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.914996 (E_RNA) where: Base-Base interactions energy: -338.676 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.001 local terms energy: -156.237399 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 12.236 (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: 229 Temperature: 0.950000 Total energy: -483.796354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.796354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.568305 (E_RNA) where: Base-Base interactions energy: -336.307 where: short stacking energy: -156.094 Base-Backbone interact. energy: 0.656 local terms energy: -160.917323 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 12.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -471.950827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.950827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.374297 (E_RNA) where: Base-Base interactions energy: -325.818 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.033 local terms energy: -164.523158 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 18.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -427.258298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.258298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.025417 (E_RNA) where: Base-Base interactions energy: -297.559 where: short stacking energy: -133.002 Base-Backbone interact. energy: 0.584 local terms energy: -147.050510 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 16.767 (S_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: 229 Temperature: 1.100000 Total energy: -411.784277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.784277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.227992 (E_RNA) where: Base-Base interactions energy: -280.439 where: short stacking energy: -128.113 Base-Backbone interact. energy: 1.464 local terms energy: -149.253151 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 16.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -446.566068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.566068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.173919 (E_RNA) where: Base-Base interactions energy: -313.217 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.003 local terms energy: -148.954138 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 15.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -421.681552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.681552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.338584 (E_RNA) where: Base-Base interactions energy: -287.515 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.002 local terms energy: -152.821895 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 18.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -359.547407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.547407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.568346 (E_RNA) where: Base-Base interactions energy: -263.548 where: short stacking energy: -106.719 Base-Backbone interact. energy: -2.618 local terms energy: -112.402502 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 19.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -342.966756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.966756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.452403 (E_RNA) where: Base-Base interactions energy: -232.013 where: short stacking energy: -96.721 Base-Backbone interact. energy: 0.127 local terms energy: -128.566671 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 17.486 (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: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -247.715349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.715349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.090101 (E_RNA) where: Base-Base interactions energy: -177.829 where: short stacking energy: -87.004 Base-Backbone interact. energy: 0.161 local terms energy: -96.422440 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 26.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -489.140085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.140085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.082882 (E_RNA) where: Base-Base interactions energy: -341.382 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.160 local terms energy: -162.540884 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 14.943 (S_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: 230 Temperature: 0.950000 Total energy: -481.204186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.204186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.436323 (E_RNA) where: Base-Base interactions energy: -332.457 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.044 local terms energy: -162.935173 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 14.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -467.371427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.371427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.058561 (E_RNA) where: Base-Base interactions energy: -329.488 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.040 local terms energy: -155.333359 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 16.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -440.627441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.627441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.073741 (E_RNA) where: Base-Base interactions energy: -298.365 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.001 local terms energy: -157.844768 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 12.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -425.265829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.265829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.672736 (E_RNA) where: Base-Base interactions energy: -297.469 where: short stacking energy: -126.606 Base-Backbone interact. energy: -0.667 local terms energy: -148.537230 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 21.407 (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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -424.063968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.063968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.777415 (E_RNA) where: Base-Base interactions energy: -281.912 where: short stacking energy: -139.873 Base-Backbone interact. energy: -0.013 local terms energy: -154.852443 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 12.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -407.414128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.414128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.929949 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -124.253 Base-Backbone interact. energy: -0.021 local terms energy: -124.381412 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 13.516 (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: 230 Temperature: 1.250000 Total energy: -349.344984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.344984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.627636 (E_RNA) where: Base-Base interactions energy: -228.041 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.164 local terms energy: -140.422986 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 19.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -342.558261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.558261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.673248 (E_RNA) where: Base-Base interactions energy: -244.181 where: short stacking energy: -99.517 Base-Backbone interact. energy: 1.060 local terms energy: -118.552714 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 19.115 (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: 230 Temperature: 1.350000 Total energy: -283.082251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.082251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.474656 (E_RNA) where: Base-Base interactions energy: -192.279 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.194 local terms energy: -113.001527 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 22.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -482.585684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.585684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.637482 (E_RNA) where: Base-Base interactions energy: -345.919 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.033 local terms energy: -150.685886 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 14.052 (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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -478.008303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.008303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.571691 (E_RNA) where: Base-Base interactions energy: -334.396 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.159 local terms energy: -157.017077 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 13.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -459.432159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.432159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.598983 (E_RNA) where: Base-Base interactions energy: -319.098 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.168 local terms energy: -155.332694 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 15.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -434.248101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.248101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.080675 (E_RNA) where: Base-Base interactions energy: -308.871 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.015 local terms energy: -141.274705 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 15.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -437.207942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.207942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.237976 (E_RNA) where: Base-Base interactions energy: -311.151 where: short stacking energy: -133.346 Base-Backbone interact. energy: -0.002 local terms energy: -143.085712 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 17.030 (S_DIST_RNA) chem. 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: -415.140013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.140013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.887833 (E_RNA) where: Base-Base interactions energy: -286.254 where: short stacking energy: -134.570 Base-Backbone interact. energy: 1.119 local terms energy: -144.752897 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 14.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -409.135554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.135554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.227048 (E_RNA) where: Base-Base interactions energy: -289.359 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.006 local terms energy: -140.861644 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 21.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -342.701703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.701703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.867303 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -103.267 Base-Backbone interact. energy: 1.841 local terms energy: -116.026988 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 17.166 (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: 231 Temperature: 1.300000 Total energy: -313.357350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.357350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.016016 (E_RNA) where: Base-Base interactions energy: -234.764 where: short stacking energy: -91.674 Base-Backbone interact. energy: 2.328 local terms energy: -101.579203 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 20.659 (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: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -291.253279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.253279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.812809 (E_RNA) where: Base-Base interactions energy: -208.190 where: short stacking energy: -71.471 Base-Backbone interact. energy: 0.633 local terms energy: -112.255396 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 28.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -483.797750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.797750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.996028 (E_RNA) where: Base-Base interactions energy: -337.620 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.336 local terms energy: -161.040145 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 15.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -470.074684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.074684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.081786 (E_RNA) where: Base-Base interactions energy: -325.443 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.038 local terms energy: -157.601295 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 13.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -459.364896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.364896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.420596 (E_RNA) where: Base-Base interactions energy: -317.605 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.055 local terms energy: -158.760399 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 17.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -426.301762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.301762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.920440 (E_RNA) where: Base-Base interactions energy: -291.473 where: short stacking energy: -131.488 Base-Backbone interact. energy: -0.949 local terms energy: -155.154325 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 19.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -427.033878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.750987 (E_RNA) where: Base-Base interactions energy: -298.403 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.473 local terms energy: -141.874080 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -424.340180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.340180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.510410 (E_RNA) where: Base-Base interactions energy: -301.908 where: short stacking energy: -130.654 Base-Backbone interact. energy: -0.062 local terms energy: -138.540319 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 16.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -412.029185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.029185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.600479 (E_RNA) where: Base-Base interactions energy: -292.416 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.004 local terms energy: -138.180855 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 18.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -308.971042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.971042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.965560 (E_RNA) where: Base-Base interactions energy: -203.949 where: short stacking energy: -91.101 Base-Backbone interact. energy: -0.453 local terms energy: -122.562967 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 17.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -305.441582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.441582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.223063 (E_RNA) where: Base-Base interactions energy: -203.967 where: short stacking energy: -85.272 Base-Backbone interact. energy: 1.040 local terms energy: -122.295280 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 19.781 (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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -315.546847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.546847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.363517 (E_RNA) where: Base-Base interactions energy: -238.049 where: short stacking energy: -118.151 Base-Backbone interact. energy: 0.773 local terms energy: -107.087303 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 28.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -488.206647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.787687 (E_RNA) where: Base-Base interactions energy: -338.522 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.011 local terms energy: -162.254665 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 12.581 (S_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: 233 Temperature: 0.950000 Total energy: -459.164486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.164486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.267885 (E_RNA) where: Base-Base interactions energy: -326.650 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.037 local terms energy: -146.787078 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 13.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -459.177900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.177900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.323727 (E_RNA) where: Base-Base interactions energy: -324.082 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.280 local terms energy: -148.961723 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 14.146 (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: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -435.986197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.986197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.416538 (E_RNA) where: Base-Base interactions energy: -295.673 where: short stacking energy: -140.043 Base-Backbone interact. energy: -0.005 local terms energy: -155.738591 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 15.430 (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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -422.088911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.088911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.781627 (E_RNA) where: Base-Base interactions energy: -294.456 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.009 local terms energy: -146.097641 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 17.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -402.904476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.904476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.865020 (E_RNA) where: Base-Base interactions energy: -288.885 where: short stacking energy: -124.556 Base-Backbone interact. energy: -0.184 local terms energy: -135.796493 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 21.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -417.687648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.687648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.540314 (E_RNA) where: Base-Base interactions energy: -295.523 where: short stacking energy: -130.442 Base-Backbone interact. energy: -0.129 local terms energy: -136.887898 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 14.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -301.631384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.631384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.311917 (E_RNA) where: Base-Base interactions energy: -209.704 where: short stacking energy: -85.158 Base-Backbone interact. energy: -1.484 local terms energy: -114.123687 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 23.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -284.262232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.262232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.554675 (E_RNA) where: Base-Base interactions energy: -197.463 where: short stacking energy: -94.540 Base-Backbone interact. energy: -0.653 local terms energy: -115.438504 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 29.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -315.878736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.878736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.384687 (E_RNA) where: Base-Base interactions energy: -222.233 where: short stacking energy: -100.695 Base-Backbone interact. energy: -1.114 local terms energy: -117.037626 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 24.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -476.644671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.644671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.755300 (E_RNA) where: Base-Base interactions energy: -333.422 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.162 local terms energy: -155.322366 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -474.799104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.799104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.047230 (E_RNA) where: Base-Base interactions energy: -329.196 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.104 local terms energy: -156.747176 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 11.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -455.766145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.366013 (E_RNA) where: Base-Base interactions energy: -319.422 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.045 local terms energy: -152.899105 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 16.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -458.247430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.247430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.646858 (E_RNA) where: Base-Base interactions energy: -322.321 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.333 local terms energy: -151.993347 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 16.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -407.215113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.215113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.043466 (E_RNA) where: Base-Base interactions energy: -292.253 where: short stacking energy: -121.686 Base-Backbone interact. energy: -0.264 local terms energy: -137.526094 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 22.828 (S_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: 234 Temperature: 1.150000 Total energy: -414.654850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.654850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.136543 (E_RNA) where: Base-Base interactions energy: -294.575 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.024 local terms energy: -129.537257 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -416.653662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.653662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.823937 (E_RNA) where: Base-Base interactions energy: -287.216 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.048 local terms energy: -144.559436 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 15.170 (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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -281.298746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.298746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.896773 (E_RNA) where: Base-Base interactions energy: -211.811 where: short stacking energy: -86.938 Base-Backbone interact. energy: 1.124 local terms energy: -97.209745 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 26.598 (S_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: 234 Temperature: 1.300000 Total energy: -305.812317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.812317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.931541 (E_RNA) where: Base-Base interactions energy: -219.131 where: short stacking energy: -97.559 Base-Backbone interact. energy: -0.092 local terms energy: -109.708581 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 23.119 (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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -268.062110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.062110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.814939 (E_RNA) where: Base-Base interactions energy: -194.902 where: short stacking energy: -84.020 Base-Backbone interact. energy: 0.368 local terms energy: -100.281514 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 26.753 (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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -487.188917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.188917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427707 (E_RNA) where: Base-Base interactions energy: -346.435 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.240 local terms energy: -154.774846 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 14.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -478.074768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.074768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.886428 (E_RNA) where: Base-Base interactions energy: -333.968 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.122 local terms energy: -154.796528 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -433.292042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.292042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.117143 (E_RNA) where: Base-Base interactions energy: -305.219 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.214 local terms energy: -140.684018 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 12.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -461.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.556862 (E_RNA) where: Base-Base interactions energy: -327.992 where: short stacking energy: -152.384 Base-Backbone interact. energy: 0.015 local terms energy: -150.579509 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 16.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -416.417391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.417391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.329239 (E_RNA) where: Base-Base interactions energy: -298.273 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.765 local terms energy: -136.291216 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 18.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -421.215492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.215492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.884062 (E_RNA) where: Base-Base interactions energy: -293.603 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.007 local terms energy: -138.528899 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 10.669 (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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -431.255766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.255766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.679559 (E_RNA) where: Base-Base interactions energy: -299.341 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.631 local terms energy: -145.707699 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 14.424 (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: 235 Temperature: 1.250000 Total energy: -353.428746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.428746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.445369 (E_RNA) where: Base-Base interactions energy: -253.463 where: short stacking energy: -116.812 Base-Backbone interact. energy: -0.184 local terms energy: -120.797827 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 21.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -269.174840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.174840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.968681 (E_RNA) where: Base-Base interactions energy: -177.006 where: short stacking energy: -88.058 Base-Backbone interact. energy: 3.926 local terms energy: -119.888176 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 23.794 (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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -324.608234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.608234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.197239 (E_RNA) where: Base-Base interactions energy: -234.419 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.612 local terms energy: -116.166519 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 26.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -486.783250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.783250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.912968 (E_RNA) where: Base-Base interactions energy: -342.201 where: short stacking energy: -161.042 Base-Backbone interact. energy: 0.465 local terms energy: -158.177536 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 13.130 (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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -475.006045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.006045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.261160 (E_RNA) where: Base-Base interactions energy: -336.172 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.898 local terms energy: -151.191008 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 13.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -463.113162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.113162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.257815 (E_RNA) where: Base-Base interactions energy: -327.676 where: short stacking energy: -149.604 Base-Backbone interact. energy: -0.003 local terms energy: -150.578633 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -441.717623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.717623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.350391 (E_RNA) where: Base-Base interactions energy: -312.105 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.123 local terms energy: -139.122449 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -422.750764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.750764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.316649 (E_RNA) where: Base-Base interactions energy: -301.104 where: short stacking energy: -129.389 Base-Backbone interact. energy: -0.407 local terms energy: -133.270426 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -395.924987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.924987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.465192 (E_RNA) where: Base-Base interactions energy: -282.564 where: short stacking energy: -124.776 Base-Backbone interact. energy: -0.006 local terms energy: -140.901755 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 27.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -416.687887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.687887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.330435 (E_RNA) where: Base-Base interactions energy: -292.799 where: short stacking energy: -133.885 Base-Backbone interact. energy: -0.042 local terms energy: -137.489581 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 13.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -346.698974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.698974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.264520 (E_RNA) where: Base-Base interactions energy: -235.702 where: short stacking energy: -108.606 Base-Backbone interact. energy: -0.692 local terms energy: -125.871152 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 15.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -293.362852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.362852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.136429 (E_RNA) where: Base-Base interactions energy: -212.890 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.388 local terms energy: -99.858141 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 19.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -234.217109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.217109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.420392 (E_RNA) where: Base-Base interactions energy: -154.828 where: short stacking energy: -66.505 Base-Backbone interact. energy: -1.319 local terms energy: -107.273281 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 29.203 (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: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -491.741776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.741776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.873638 (E_RNA) where: Base-Base interactions energy: -333.298 where: short stacking energy: -151.658 Base-Backbone interact. energy: 0.365 local terms energy: -170.940492 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -470.732649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.732649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.473485 (E_RNA) where: Base-Base interactions energy: -331.943 where: short stacking energy: -151.597 Base-Backbone interact. energy: -0.123 local terms energy: -154.407087 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 15.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -480.051136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.051136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.081460 (E_RNA) where: Base-Base interactions energy: -332.490 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.043 local terms energy: -159.548077 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -450.230018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.230018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.402646 (E_RNA) where: Base-Base interactions energy: -309.362 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.740 local terms energy: -156.301126 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 16.173 (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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -421.429378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.429378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.050373 (E_RNA) where: Base-Base interactions energy: -304.860 where: short stacking energy: -126.851 Base-Backbone interact. energy: -0.155 local terms energy: -137.035255 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 20.621 (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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -414.787580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.787580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.142260 (E_RNA) where: Base-Base interactions energy: -270.791 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.270 local terms energy: -158.080718 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 14.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -377.901489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.901489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.497788 (E_RNA) where: Base-Base interactions energy: -259.771 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.308 local terms energy: -136.417915 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 18.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -351.951924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.951924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.246446 (E_RNA) where: Base-Base interactions energy: -223.845 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.175 local terms energy: -139.227071 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 11.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -277.950413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.950413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.260970 (E_RNA) where: Base-Base interactions energy: -208.282 where: short stacking energy: -95.270 Base-Backbone interact. energy: 3.988 local terms energy: -102.479197 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 27.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -296.863492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.863492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.378426 (E_RNA) where: Base-Base interactions energy: -198.146 where: short stacking energy: -82.409 Base-Backbone interact. energy: -0.164 local terms energy: -115.068328 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 16.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -477.022707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.022707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.649379 (E_RNA) where: Base-Base interactions energy: -332.993 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.142 local terms energy: -159.514344 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 15.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -473.586843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.586843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.747765 (E_RNA) where: Base-Base interactions energy: -329.793 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.081 local terms energy: -155.874286 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 12.161 (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: 238 Temperature: 1.000000 Total energy: -453.234775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.234775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.166923 (E_RNA) where: Base-Base interactions energy: -311.157 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.001 local terms energy: -156.459043 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -440.533739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.533739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.179622 (E_RNA) where: Base-Base interactions energy: -301.495 where: short stacking energy: -137.405 Base-Backbone interact. energy: -0.296 local terms energy: -147.389156 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -396.008687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.008687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.487446 (E_RNA) where: Base-Base interactions energy: -288.192 where: short stacking energy: -136.362 Base-Backbone interact. energy: -0.390 local terms energy: -120.915882 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 13.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -419.755366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.755366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.121328 (E_RNA) where: Base-Base interactions energy: -298.064 where: short stacking energy: -132.665 Base-Backbone interact. energy: 1.059 local terms energy: -137.360536 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 14.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -373.407006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.407006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.766398 (E_RNA) where: Base-Base interactions energy: -252.629 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.143 local terms energy: -138.570792 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 15.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -376.294141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.294141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.746750 (E_RNA) where: Base-Base interactions energy: -253.621 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.032 local terms energy: -142.094010 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 19.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -279.885511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.885511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.895745 (E_RNA) where: Base-Base interactions energy: -204.846 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.589 local terms energy: -101.461147 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 27.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -262.315990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.315990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.744924 (E_RNA) where: Base-Base interactions energy: -190.243 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.113 local terms energy: -87.389127 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 15.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -474.183151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.183151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.013457 (E_RNA) where: Base-Base interactions energy: -331.833 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.038 local terms energy: -157.142131 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 14.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -475.823878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.823878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.880783 (E_RNA) where: Base-Base interactions energy: -329.192 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.419 local terms energy: -158.269608 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 12.057 (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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -469.129133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.129133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.707978 (E_RNA) where: Base-Base interactions energy: -313.694 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.000 local terms energy: -169.237140 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 13.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -449.890544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.890544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.045311 (E_RNA) where: Base-Base interactions energy: -309.732 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.023 local terms energy: -156.290034 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 16.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -433.449372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.449372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.218741 (E_RNA) where: Base-Base interactions energy: -299.820 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.096 local terms energy: -146.880622 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 12.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -392.435855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.435855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.857648 (E_RNA) where: Base-Base interactions energy: -286.878 where: short stacking energy: -114.292 Base-Backbone interact. energy: -0.784 local terms energy: -125.195538 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 20.422 (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: 239 Temperature: 1.200000 Total energy: -388.896006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.896006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.069475 (E_RNA) where: Base-Base interactions energy: -264.230 where: short stacking energy: -130.058 Base-Backbone interact. energy: -0.052 local terms energy: -141.787231 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 17.173 (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: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -386.913266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.913266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.109210 (E_RNA) where: Base-Base interactions energy: -268.828 where: short stacking energy: -127.274 Base-Backbone interact. energy: 2.501 local terms energy: -134.781997 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 14.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -319.666920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.666920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.887891 (E_RNA) where: Base-Base interactions energy: -230.888 where: short stacking energy: -100.706 Base-Backbone interact. energy: -0.260 local terms energy: -120.740316 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 32.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -287.947866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.947866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.639592 (E_RNA) where: Base-Base interactions energy: -203.209 where: short stacking energy: -89.398 Base-Backbone interact. energy: 0.224 local terms energy: -102.655006 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 17.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -479.099334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.099334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.527490 (E_RNA) where: Base-Base interactions energy: -333.008 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.140 local terms energy: -159.379099 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 13.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -472.523842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.523842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.446960 (E_RNA) where: Base-Base interactions energy: -322.335 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.003 local terms energy: -164.109148 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 13.923 (S_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: 240 Temperature: 1.000000 Total energy: -464.776842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.776842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.214884 (E_RNA) where: Base-Base interactions energy: -319.359 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.001 local terms energy: -159.135820 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 13.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -446.909185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.909185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.346317 (E_RNA) where: Base-Base interactions energy: -329.665 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.006 local terms energy: -138.558778 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 18.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.883 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -408.180420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.180420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.792206 (E_RNA) where: Base-Base interactions energy: -283.146 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.018 local terms energy: -141.627292 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 16.612 (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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -421.297413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.297413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.936243 (E_RNA) where: Base-Base interactions energy: -286.517 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.021 local terms energy: -149.769376 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 14.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -393.965446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.965446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.541630 (E_RNA) where: Base-Base interactions energy: -272.155 where: short stacking energy: -113.770 Base-Backbone interact. energy: -0.780 local terms energy: -140.380628 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 17.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -381.609119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.609119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.012626 (E_RNA) where: Base-Base interactions energy: -266.280 where: short stacking energy: -125.436 Base-Backbone interact. energy: -0.277 local terms energy: -135.455511 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 20.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -323.434556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.434556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.319017 (E_RNA) where: Base-Base interactions energy: -234.865 where: short stacking energy: -113.378 Base-Backbone interact. energy: 0.260 local terms energy: -110.714307 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 21.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -296.476149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.476149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.515332 (E_RNA) where: Base-Base interactions energy: -212.995 where: short stacking energy: -89.288 Base-Backbone interact. energy: -0.724 local terms energy: -101.797082 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 19.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -480.411643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.411643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.120452 (E_RNA) where: Base-Base interactions energy: -336.575 where: short stacking energy: -145.525 Base-Backbone interact. energy: 0.354 local terms energy: -158.899469 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 14.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -481.300724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.300724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.305896 (E_RNA) where: Base-Base interactions energy: -330.694 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.014 local terms energy: -164.598652 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 14.005 (S_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: 241 Temperature: 1.000000 Total energy: -457.063672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.063672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.445264 (E_RNA) where: Base-Base interactions energy: -319.801 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.002 local terms energy: -153.642509 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 16.382 (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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -422.110440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.110440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.832983 (E_RNA) where: Base-Base interactions energy: -280.635 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.002 local terms energy: -154.196402 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 12.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -452.302138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.302138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.810866 (E_RNA) where: Base-Base interactions energy: -324.669 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.009 local terms energy: -146.223093 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 17.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -417.090225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.090225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.180010 (E_RNA) where: Base-Base interactions energy: -287.701 where: short stacking energy: -131.739 Base-Backbone interact. energy: -0.050 local terms energy: -142.658012 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 12.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -384.425009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.425009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.246381 (E_RNA) where: Base-Base interactions energy: -271.133 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.201 local terms energy: -132.911599 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 19.821 (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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -387.207268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.207268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.285678 (E_RNA) where: Base-Base interactions energy: -266.576 where: short stacking energy: -119.380 Base-Backbone interact. energy: -0.227 local terms energy: -141.482436 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 21.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -338.105522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.105522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.555748 (E_RNA) where: Base-Base interactions energy: -232.341 where: short stacking energy: -99.182 Base-Backbone interact. energy: 0.253 local terms energy: -121.467775 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 15.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -309.347729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.347729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.387764 (E_RNA) where: Base-Base interactions energy: -220.164 where: short stacking energy: -97.800 Base-Backbone interact. energy: -0.216 local terms energy: -109.007742 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 20.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -487.511656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.511656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.576502 (E_RNA) where: Base-Base interactions energy: -335.979 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.004 local terms energy: -162.593340 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 11.065 (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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -462.575649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.575649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791152 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.055 local terms energy: -147.916245 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 13.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -426.657117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.657117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.482749 (E_RNA) where: Base-Base interactions energy: -294.349 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.159 local terms energy: -149.974653 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 17.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -442.333189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.333189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.123326 (E_RNA) where: Base-Base interactions energy: -311.312 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.049 local terms energy: -145.761737 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 14.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -447.679629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.679629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.195903 (E_RNA) where: Base-Base interactions energy: -309.604 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.056 local terms energy: -152.704840 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 14.516 (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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -417.384483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.384483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.670390 (E_RNA) where: Base-Base interactions energy: -295.759 where: short stacking energy: -136.879 Base-Backbone interact. energy: -0.026 local terms energy: -142.459156 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 19.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -407.872043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.872043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.400246 (E_RNA) where: Base-Base interactions energy: -280.679 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.038 local terms energy: -139.683906 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 12.528 (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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -386.652820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.652820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.469910 (E_RNA) where: Base-Base interactions energy: -278.033 where: short stacking energy: -129.264 Base-Backbone interact. energy: 1.621 local terms energy: -129.041049 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 17.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -307.963979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.963979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.095906 (E_RNA) where: Base-Base interactions energy: -213.612 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.074 local terms energy: -111.410737 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 17.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -271.641006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.641006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.825534 (E_RNA) where: Base-Base interactions energy: -177.312 where: short stacking energy: -70.875 Base-Backbone interact. energy: -0.499 local terms energy: -120.014443 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 26.185 (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: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -486.667606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.667606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040032 (E_RNA) where: Base-Base interactions energy: -324.346 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.589 local terms energy: -174.104696 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 12.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -469.100923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.100923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.810114 (E_RNA) where: Base-Base interactions energy: -326.039 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.193 local terms energy: -154.577393 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 11.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -425.383255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.383255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.090817 (E_RNA) where: Base-Base interactions energy: -278.317 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.205 local terms energy: -159.568195 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 12.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -469.146470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.146470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113826 (E_RNA) where: Base-Base interactions energy: -327.968 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.013 local terms energy: -156.258988 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 14.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -444.764550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.764550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.442607 (E_RNA) where: Base-Base interactions energy: -305.188 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.362 local terms energy: -153.892935 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 14.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -433.092015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.092015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.792945 (E_RNA) where: Base-Base interactions energy: -297.318 where: short stacking energy: -131.731 Base-Backbone interact. energy: -0.241 local terms energy: -154.233973 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 18.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -388.539094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.539094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.280987 (E_RNA) where: Base-Base interactions energy: -278.445 where: short stacking energy: -124.916 Base-Backbone interact. energy: -0.244 local terms energy: -129.592385 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 19.742 (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: 243 Temperature: 1.250000 Total energy: -395.928992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.928992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.786070 (E_RNA) where: Base-Base interactions energy: -276.550 where: short stacking energy: -137.405 Base-Backbone interact. energy: -0.225 local terms energy: -132.010416 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -334.643082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.643082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.292617 (E_RNA) where: Base-Base interactions energy: -239.289 where: short stacking energy: -92.107 Base-Backbone interact. energy: -0.257 local terms energy: -115.747424 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 20.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -251.142485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.142485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.415372 (E_RNA) where: Base-Base interactions energy: -174.522 where: short stacking energy: -82.431 Base-Backbone interact. energy: 0.549 local terms energy: -100.860901 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 23.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -481.898165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.898165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.368180 (E_RNA) where: Base-Base interactions energy: -329.412 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.008 local terms energy: -163.948346 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 11.470 (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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -476.564043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.564043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.569747 (E_RNA) where: Base-Base interactions energy: -331.683 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.001 local terms energy: -159.886314 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 15.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -460.364451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.364451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.393685 (E_RNA) where: Base-Base interactions energy: -316.623 where: short stacking energy: -139.907 Base-Backbone interact. energy: -0.012 local terms energy: -161.140393 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 17.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -415.895762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.895762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.674237 (E_RNA) where: Base-Base interactions energy: -283.750 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.008 local terms energy: -147.916031 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 15.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -468.812599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.812599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322733 (E_RNA) where: Base-Base interactions energy: -325.577 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.023 local terms energy: -157.722208 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 14.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -435.440443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.440443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.941439 (E_RNA) where: Base-Base interactions energy: -299.222 where: short stacking energy: -134.765 Base-Backbone interact. energy: -0.029 local terms energy: -146.690196 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 10.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -414.067302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.067302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.264598 (E_RNA) where: Base-Base interactions energy: -298.642 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.155 local terms energy: -129.467623 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 14.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -398.606070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.606070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.139683 (E_RNA) where: Base-Base interactions energy: -286.952 where: short stacking energy: -118.438 Base-Backbone interact. energy: -0.276 local terms energy: -133.912381 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 22.534 (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: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -304.691510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.691510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.486379 (E_RNA) where: Base-Base interactions energy: -217.431 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.105 local terms energy: -100.950390 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 13.795 (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: 244 Temperature: 1.350000 Total energy: -262.387014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.387014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.312469 (E_RNA) where: Base-Base interactions energy: -189.905 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.173 local terms energy: -94.234601 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 21.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -469.329185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.329185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.418794 (E_RNA) where: Base-Base interactions energy: -323.254 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.024 local terms energy: -159.741071 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 13.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -478.655370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.648500 (E_RNA) where: Base-Base interactions energy: -327.886 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.050 local terms energy: -165.712696 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 14.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -462.528671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.528671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491420 (E_RNA) where: Base-Base interactions energy: -319.604 where: short stacking energy: -144.350 Base-Backbone interact. energy: -0.148 local terms energy: -156.739402 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 13.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -468.447067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.447067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.487230 (E_RNA) where: Base-Base interactions energy: -331.699 where: short stacking energy: -153.706 Base-Backbone interact. energy: 0.496 local terms energy: -151.284098 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 14.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -420.872131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.872131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.021836 (E_RNA) where: Base-Base interactions energy: -291.964 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.073 local terms energy: -145.984995 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 17.150 (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: 245 Temperature: 1.150000 Total energy: -421.092278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.092278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.498377 (E_RNA) where: Base-Base interactions energy: -293.121 where: short stacking energy: -137.462 Base-Backbone interact. energy: -1.138 local terms energy: -139.416176 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 12.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -419.666314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.666314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.581928 (E_RNA) where: Base-Base interactions energy: -283.631 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.009 local terms energy: -153.941505 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 17.916 (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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -403.570526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.570526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.985641 (E_RNA) where: Base-Base interactions energy: -288.998 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.918 local terms energy: -131.069532 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 17.415 (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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -321.545144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.545144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.083259 (E_RNA) where: Base-Base interactions energy: -216.269 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.887 local terms energy: -127.927433 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 23.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -284.631556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.631556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.393926 (E_RNA) where: Base-Base interactions energy: -202.555 where: short stacking energy: -87.422 Base-Backbone interact. energy: -0.305 local terms energy: -107.533439 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 25.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -492.131756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.131756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.994653 (E_RNA) where: Base-Base interactions energy: -345.809 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.010 local terms energy: -162.175748 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 15.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -481.902045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.902045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.702254 (E_RNA) where: Base-Base interactions energy: -345.904 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.026 local terms energy: -150.114367 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 13.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -465.012881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.012881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.081481 (E_RNA) where: Base-Base interactions energy: -328.956 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.026 local terms energy: -150.099247 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 14.069 (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: 246 Temperature: 1.050000 Total energy: -444.123428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.123428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.703281 (E_RNA) where: Base-Base interactions energy: -311.332 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.012 local terms energy: -149.547832 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 15.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -430.181249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.181249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.661748 (E_RNA) where: Base-Base interactions energy: -288.136 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.056 local terms energy: -157.495828 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 15.480 (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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -431.047906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.047906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.330717 (E_RNA) where: Base-Base interactions energy: -300.228 where: short stacking energy: -137.792 Base-Backbone interact. energy: -0.093 local terms energy: -145.009499 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 14.283 (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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -416.734466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.734466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.497961 (E_RNA) where: Base-Base interactions energy: -298.434 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.036 local terms energy: -132.125086 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 13.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -395.897433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.897433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.834382 (E_RNA) where: Base-Base interactions energy: -267.363 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.013 local terms energy: -145.459236 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 16.937 (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: 246 Temperature: 1.300000 Total energy: -340.412605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.412605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.073319 (E_RNA) where: Base-Base interactions energy: -232.102 where: short stacking energy: -110.287 Base-Backbone interact. energy: -1.075 local terms energy: -122.896256 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 15.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -230.487474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.487474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.450066 (E_RNA) where: Base-Base interactions energy: -157.314 where: short stacking energy: -62.092 Base-Backbone interact. energy: -0.416 local terms energy: -97.720495 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 24.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -489.649998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.649998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.826290 (E_RNA) where: Base-Base interactions energy: -327.254 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.002 local terms energy: -174.570643 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 12.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -472.138181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.138181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.078707 (E_RNA) where: Base-Base interactions energy: -332.989 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.089 local terms energy: -152.000540 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 12.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -457.981661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.981661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.116974 (E_RNA) where: Base-Base interactions energy: -330.465 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.347 local terms energy: -143.305729 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 16.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -442.850761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.850761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.511023 (E_RNA) where: Base-Base interactions energy: -306.348 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.666 local terms energy: -150.497099 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -447.281811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.281811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.042703 (E_RNA) where: Base-Base interactions energy: -311.419 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.016 local terms energy: -150.688312 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 14.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -412.244380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.244380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.235373 (E_RNA) where: Base-Base interactions energy: -289.124 where: short stacking energy: -135.824 Base-Backbone interact. energy: 0.884 local terms energy: -137.995788 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 13.991 (S_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: 247 Temperature: 1.200000 Total energy: -414.761267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.761267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.458959 (E_RNA) where: Base-Base interactions energy: -291.801 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.044 local terms energy: -132.613983 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -6.795 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -414.038111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.038111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.669678 (E_RNA) where: Base-Base interactions energy: -297.553 where: short stacking energy: -147.478 Base-Backbone interact. energy: -0.191 local terms energy: -132.924884 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 16.632 (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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -319.977117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.977117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.077557 (E_RNA) where: Base-Base interactions energy: -237.357 where: short stacking energy: -100.408 Base-Backbone interact. energy: 0.981 local terms energy: -106.701430 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 23.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -266.804201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.804201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.680967 (E_RNA) where: Base-Base interactions energy: -197.593 where: short stacking energy: -89.059 Base-Backbone interact. energy: -1.342 local terms energy: -95.746038 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 27.877 (S_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: 248 Temperature: 0.900000 Total energy: -483.623220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.623220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.675843 (E_RNA) where: Base-Base interactions energy: -331.618 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.240 local terms energy: -166.817522 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 15.053 (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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -479.954185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.954185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.423510 (E_RNA) where: Base-Base interactions energy: -333.237 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.098 local terms energy: -159.088385 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 12.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -455.788243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.788243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.481056 (E_RNA) where: Base-Base interactions energy: -323.722 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.237 local terms energy: -148.522459 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 16.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -458.486312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.486312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.890196 (E_RNA) where: Base-Base interactions energy: -318.093 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.034 local terms energy: -154.763739 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 14.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -436.520230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.520230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.871862 (E_RNA) where: Base-Base interactions energy: -310.184 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.296 local terms energy: -142.391797 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 16.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -426.590358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.590358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.646276 (E_RNA) where: Base-Base interactions energy: -295.281 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.127 local terms energy: -146.238302 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 15.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -410.970057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.970057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.367031 (E_RNA) where: Base-Base interactions energy: -284.988 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.198 local terms energy: -142.181029 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 16.397 (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: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -430.596778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.596778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.890794 (E_RNA) where: Base-Base interactions energy: -304.589 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.012 local terms energy: -140.289769 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 14.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -337.549250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.549250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.503702 (E_RNA) where: Base-Base interactions energy: -241.318 where: short stacking energy: -100.197 Base-Backbone interact. energy: -2.002 local terms energy: -115.183678 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 20.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -287.226269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.226269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.065704 (E_RNA) where: Base-Base interactions energy: -201.384 where: short stacking energy: -91.294 Base-Backbone interact. energy: 3.070 local terms energy: -111.751457 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 22.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -487.343668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.343668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.255199 (E_RNA) where: Base-Base interactions energy: -337.121 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.587 local terms energy: -162.547209 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 12.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -477.749789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.749789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.507134 (E_RNA) where: Base-Base interactions energy: -336.744 where: short stacking energy: -149.846 Base-Backbone interact. energy: 0.679 local terms energy: -155.441929 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -471.531900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.531900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.356092 (E_RNA) where: Base-Base interactions energy: -320.685 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.003 local terms energy: -163.668034 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 12.824 (S_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: 249 Temperature: 1.050000 Total energy: -460.294046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.294046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.687323 (E_RNA) where: Base-Base interactions energy: -322.363 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.097 local terms energy: -154.226938 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 16.393 (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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -445.847167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.847167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.601320 (E_RNA) where: Base-Base interactions energy: -310.619 where: short stacking energy: -143.181 Base-Backbone interact. energy: -0.174 local terms energy: -150.808560 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 15.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -410.814614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.814614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.219070 (E_RNA) where: Base-Base interactions energy: -301.137 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.308 local terms energy: -127.774259 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 18.404 (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: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -405.566016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.566016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.467618 (E_RNA) where: Base-Base interactions energy: -291.116 where: short stacking energy: -138.510 Base-Backbone interact. energy: -0.001 local terms energy: -137.350634 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 22.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -396.890744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.890744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.705764 (E_RNA) where: Base-Base interactions energy: -278.316 where: short stacking energy: -129.341 Base-Backbone interact. energy: -0.463 local terms energy: -133.926488 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 15.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -312.859907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.859907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.750104 (E_RNA) where: Base-Base interactions energy: -207.543 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.627 local terms energy: -119.580306 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 14.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -299.696126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.696126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.676074 (E_RNA) where: Base-Base interactions energy: -210.949 where: short stacking energy: -80.109 Base-Backbone interact. energy: -1.297 local terms energy: -110.430289 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 22.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -486.454911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.454911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.899535 (E_RNA) where: Base-Base interactions energy: -343.253 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.003 local terms energy: -156.643204 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 13.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -477.008558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.008558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.360113 (E_RNA) where: Base-Base interactions energy: -321.644 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.002 local terms energy: -169.897139 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 11.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -461.597118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.597118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.158707 (E_RNA) where: Base-Base interactions energy: -325.711 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.089 local terms energy: -148.358606 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 12.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -469.811179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.811179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.001740 (E_RNA) where: Base-Base interactions energy: -324.042 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.001 local terms energy: -159.958485 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 14.191 (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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -435.356445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.356445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.965920 (E_RNA) where: Base-Base interactions energy: -304.860 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.239 local terms energy: -144.866730 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 14.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -400.060410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.060410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.221320 (E_RNA) where: Base-Base interactions energy: -261.741 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.056 local terms energy: -152.425163 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 14.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -402.870653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.870653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.590039 (E_RNA) where: Base-Base interactions energy: -269.579 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.020 local terms energy: -143.991249 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -392.315811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.315811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.309263 (E_RNA) where: Base-Base interactions energy: -274.418 where: short stacking energy: -127.796 Base-Backbone interact. energy: -0.367 local terms energy: -134.523532 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 16.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -313.159418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.159418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.415991 (E_RNA) where: Base-Base interactions energy: -208.910 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.039 local terms energy: -125.466657 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 21.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -337.965660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.965660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.460752 (E_RNA) where: Base-Base interactions energy: -236.294 where: short stacking energy: -106.482 Base-Backbone interact. energy: 0.505 local terms energy: -121.672380 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 19.495 (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: 251 Temperature: 0.900000 Total energy: -482.827026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.827026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.141108 (E_RNA) where: Base-Base interactions energy: -338.763 where: short stacking energy: -154.246 Base-Backbone interact. energy: 0.383 local terms energy: -157.761382 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 13.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -460.677516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.677516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.778235 (E_RNA) where: Base-Base interactions energy: -330.797 where: short stacking energy: -151.828 Base-Backbone interact. energy: 1.535 local terms energy: -146.516070 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 15.101 (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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -458.936135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.936135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.767658 (E_RNA) where: Base-Base interactions energy: -325.656 where: short stacking energy: -147.239 Base-Backbone interact. energy: -0.689 local terms energy: -151.866116 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 16.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -464.038653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.038653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.221541 (E_RNA) where: Base-Base interactions energy: -326.490 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.158 local terms energy: -152.573326 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 15.183 (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: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -427.128386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.128386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.320499 (E_RNA) where: Base-Base interactions energy: -292.005 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.111 local terms energy: -151.204161 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 16.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -420.010602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.010602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.011757 (E_RNA) where: Base-Base interactions energy: -279.945 where: short stacking energy: -136.392 Base-Backbone interact. energy: -0.979 local terms energy: -152.088148 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 13.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -399.942161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.942161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.700362 (E_RNA) where: Base-Base interactions energy: -271.715 where: short stacking energy: -121.786 Base-Backbone interact. energy: -0.002 local terms energy: -140.983629 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -403.796660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.796660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.019346 (E_RNA) where: Base-Base interactions energy: -286.997 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.070 local terms energy: -131.952771 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 15.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -293.052552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.052552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.652378 (E_RNA) where: Base-Base interactions energy: -206.990 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.939 local terms energy: -109.724300 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 24.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -324.041237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.041237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.623239 (E_RNA) where: Base-Base interactions energy: -218.231 where: short stacking energy: -86.723 Base-Backbone interact. energy: -0.908 local terms energy: -123.337656 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 16.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -481.178416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.178416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.772514 (E_RNA) where: Base-Base interactions energy: -335.055 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.164 local terms energy: -161.554126 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 15.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -474.628826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.628826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.091747 (E_RNA) where: Base-Base interactions energy: -331.766 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.227 local terms energy: -158.099396 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 15.463 (S_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: 252 Temperature: 1.000000 Total energy: -464.320282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.320282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.237071 (E_RNA) where: Base-Base interactions energy: -323.960 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.180 local terms energy: -153.096289 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 12.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -469.789598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.789598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.943065 (E_RNA) where: Base-Base interactions energy: -327.255 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.362 local terms energy: -155.325759 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 13.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -430.396993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.396993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.221628 (E_RNA) where: Base-Base interactions energy: -295.367 where: short stacking energy: -138.541 Base-Backbone interact. energy: 0.138 local terms energy: -149.992579 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 14.825 (S_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: 252 Temperature: 1.150000 Total energy: -423.113259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.113259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.734005 (E_RNA) where: Base-Base interactions energy: -291.259 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.084 local terms energy: -143.390688 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -421.089021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.089021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.987010 (E_RNA) where: Base-Base interactions energy: -290.437 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.151 local terms energy: -145.398827 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 14.898 (S_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: 252 Temperature: 1.250000 Total energy: -382.616699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.616699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.935426 (E_RNA) where: Base-Base interactions energy: -276.178 where: short stacking energy: -125.784 Base-Backbone interact. energy: -0.008 local terms energy: -125.251939 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 17.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -339.043746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.043746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.731218 (E_RNA) where: Base-Base interactions energy: -239.467 where: short stacking energy: -92.130 Base-Backbone interact. energy: 0.688 local terms energy: -122.952610 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 22.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -256.853564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.853564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.081772 (E_RNA) where: Base-Base interactions energy: -181.514 where: short stacking energy: -82.384 Base-Backbone interact. energy: 2.989 local terms energy: -102.556195 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 24.228 (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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -484.723796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.723796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.944767 (E_RNA) where: Base-Base interactions energy: -330.584 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.090 local terms energy: -168.511730 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 14.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -477.251985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.251985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.719361 (E_RNA) where: Base-Base interactions energy: -322.504 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.006 local terms energy: -170.209106 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 15.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -453.530530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.530530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.628263 (E_RNA) where: Base-Base interactions energy: -316.641 where: short stacking energy: -141.200 Base-Backbone interact. energy: 0.686 local terms energy: -150.672641 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 13.098 (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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -448.357225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.357225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.835474 (E_RNA) where: Base-Base interactions energy: -309.307 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.149 local terms energy: -156.379093 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 17.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -421.932783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.932783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.302939 (E_RNA) where: Base-Base interactions energy: -289.157 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.300 local terms energy: -147.846917 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 15.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -408.267126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.267126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.752079 (E_RNA) where: Base-Base interactions energy: -284.866 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.033 local terms energy: -138.853128 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 15.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -407.543358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.543358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.178132 (E_RNA) where: Base-Base interactions energy: -288.609 where: short stacking energy: -143.138 Base-Backbone interact. energy: -0.623 local terms energy: -132.946544 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 14.635 (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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -389.721218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.721218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.264381 (E_RNA) where: Base-Base interactions energy: -257.285 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.920 local terms energy: -149.059681 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 17.543 (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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -303.034762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.034762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.328498 (E_RNA) where: Base-Base interactions energy: -230.552 where: short stacking energy: -105.423 Base-Backbone interact. energy: 1.618 local terms energy: -104.463944 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 28.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -237.224773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.224773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.177062 (E_RNA) where: Base-Base interactions energy: -170.172 where: short stacking energy: -78.614 Base-Backbone interact. energy: -1.209 local terms energy: -103.796185 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 37.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -484.618612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.618612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.396832 (E_RNA) where: Base-Base interactions energy: -331.450 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.043 local terms energy: -167.903504 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 14.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -473.412694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.412694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.152881 (E_RNA) where: Base-Base interactions energy: -323.633 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.032 local terms energy: -162.488358 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 12.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -438.926699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.926699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.168589 (E_RNA) where: Base-Base interactions energy: -308.049 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.106 local terms energy: -146.013749 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 15.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -446.004976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.004976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.948985 (E_RNA) where: Base-Base interactions energy: -317.103 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.007 local terms energy: -142.839506 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 13.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -426.084622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.084622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.464374 (E_RNA) where: Base-Base interactions energy: -307.046 where: short stacking energy: -129.288 Base-Backbone interact. energy: -0.027 local terms energy: -138.391903 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 19.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -399.058807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.058807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.430607 (E_RNA) where: Base-Base interactions energy: -266.022 where: short stacking energy: -135.936 Base-Backbone interact. energy: -0.173 local terms energy: -148.235288 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 15.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -403.954948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.954948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.325745 (E_RNA) where: Base-Base interactions energy: -287.836 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.080 local terms energy: -135.429849 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 19.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -362.868440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.868440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.761461 (E_RNA) where: Base-Base interactions energy: -253.249 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.618 local terms energy: -128.893739 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 19.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -303.694822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.694822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.882861 (E_RNA) where: Base-Base interactions energy: -223.385 where: short stacking energy: -94.622 Base-Backbone interact. energy: -0.527 local terms energy: -109.515213 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 29.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -271.152392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.152392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.818133 (E_RNA) where: Base-Base interactions energy: -206.819 where: short stacking energy: -92.824 Base-Backbone interact. energy: 2.272 local terms energy: -93.590670 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 26.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -471.789144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.789144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.877500 (E_RNA) where: Base-Base interactions energy: -323.383 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.005 local terms energy: -161.821635 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 13.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -481.137560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.137560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.888373 (E_RNA) where: Base-Base interactions energy: -338.244 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.069 local terms energy: -157.574920 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 14.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -453.742253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.742253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.141975 (E_RNA) where: Base-Base interactions energy: -318.629 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.004 local terms energy: -149.509473 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -443.085836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.085836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.010902 (E_RNA) where: Base-Base interactions energy: -306.776 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.013 local terms energy: -150.602622 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 12.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -443.286375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.286375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.866569 (E_RNA) where: Base-Base interactions energy: -307.834 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.008 local terms energy: -150.023781 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 14.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -401.024028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.024028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.492901 (E_RNA) where: Base-Base interactions energy: -266.491 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.092 local terms energy: -146.910508 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 12.469 (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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -421.539587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.539587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.926741 (E_RNA) where: Base-Base interactions energy: -297.981 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.018 local terms energy: -137.927618 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 14.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -310.338459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.338459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.459373 (E_RNA) where: Base-Base interactions energy: -220.604 where: short stacking energy: -99.145 Base-Backbone interact. energy: 0.058 local terms energy: -115.913765 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 26.121 (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: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -320.746930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.746930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.432502 (E_RNA) where: Base-Base interactions energy: -223.642 where: short stacking energy: -95.488 Base-Backbone interact. energy: -0.467 local terms energy: -118.323744 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 21.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -258.533266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.533266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.262770 (E_RNA) where: Base-Base interactions energy: -183.332 where: short stacking energy: -77.865 Base-Backbone interact. energy: 0.786 local terms energy: -99.716617 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 23.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -476.157472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.157472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.232531 (E_RNA) where: Base-Base interactions energy: -320.696 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.197 local terms energy: -166.339710 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 11.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -479.205070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.205070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.407325 (E_RNA) where: Base-Base interactions energy: -337.317 where: short stacking energy: -154.875 Base-Backbone interact. energy: 0.592 local terms energy: -154.681819 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 12.202 (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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -451.773953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.773953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.244787 (E_RNA) where: Base-Base interactions energy: -323.206 where: short stacking energy: -145.404 Base-Backbone interact. energy: -0.590 local terms energy: -142.449100 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 14.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -435.799321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.799321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.999367 (E_RNA) where: Base-Base interactions energy: -299.966 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.124 local terms energy: -148.553384 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 12.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -411.492109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.492109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.528162 (E_RNA) where: Base-Base interactions energy: -281.090 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.110 local terms energy: -143.327826 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 13.036 (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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -432.864594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.864594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.941214 (E_RNA) where: Base-Base interactions energy: -288.501 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.179 local terms energy: -160.363793 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 16.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -418.972408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.972408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.416016 (E_RNA) where: Base-Base interactions energy: -299.226 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.123 local terms energy: -134.067009 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 14.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -296.322899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.322899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.444485 (E_RNA) where: Base-Base interactions energy: -189.890 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.208 local terms energy: -123.346679 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 17.122 (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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -338.281348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.281348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.349240 (E_RNA) where: Base-Base interactions energy: -219.144 where: short stacking energy: -107.048 Base-Backbone interact. energy: -0.840 local terms energy: -132.366057 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 14.068 (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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -255.323615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.323615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.607757 (E_RNA) where: Base-Base interactions energy: -173.581 where: short stacking energy: -61.654 Base-Backbone interact. energy: -0.214 local terms energy: -101.812689 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 20.284 (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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -476.459399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.459399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.746821 (E_RNA) where: Base-Base interactions energy: -332.433 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.084 local terms energy: -157.421116 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 13.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -463.693846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.693846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.633024 (E_RNA) where: Base-Base interactions energy: -319.850 where: short stacking energy: -136.261 Base-Backbone interact. energy: -0.130 local terms energy: -158.653798 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 14.939 (S_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: 257 Temperature: 1.000000 Total energy: -449.629813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.629813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.162409 (E_RNA) where: Base-Base interactions energy: -319.643 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.105 local terms energy: -145.413906 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 15.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -431.013986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.013986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.355208 (E_RNA) where: Base-Base interactions energy: -315.955 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.019 local terms energy: -128.381421 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 13.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -417.379118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.379118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.033538 (E_RNA) where: Base-Base interactions energy: -283.781 where: short stacking energy: -132.938 Base-Backbone interact. energy: -0.082 local terms energy: -146.171292 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 12.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -445.029428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.029428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.033860 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -133.269 Base-Backbone interact. energy: -0.003 local terms energy: -150.633488 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 13.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -425.618512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.618512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.998155 (E_RNA) where: Base-Base interactions energy: -295.316 where: short stacking energy: -140.912 Base-Backbone interact. energy: 0.516 local terms energy: -145.198141 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 14.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -351.572251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.572251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.993581 (E_RNA) where: Base-Base interactions energy: -225.709 where: short stacking energy: -101.023 Base-Backbone interact. energy: -0.523 local terms energy: -139.761638 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 14.421 (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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -269.394078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.394078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.828519 (E_RNA) where: Base-Base interactions energy: -186.256 where: short stacking energy: -86.593 Base-Backbone interact. energy: 0.709 local terms energy: -111.281492 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 27.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -234.710679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.710679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.308468 (E_RNA) where: Base-Base interactions energy: -153.772 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.451 local terms energy: -107.085672 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 26.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -485.390327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.958687 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.034 local terms energy: -144.464080 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 13.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -470.952414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.952414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.130388 (E_RNA) where: Base-Base interactions energy: -321.861 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.040 local terms energy: -162.228694 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 13.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -465.810186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.810186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.680398 (E_RNA) where: Base-Base interactions energy: -329.259 where: short stacking energy: -153.803 Base-Backbone interact. energy: 1.505 local terms energy: -155.926281 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 17.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -448.615863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.615863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.246406 (E_RNA) where: Base-Base interactions energy: -315.964 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.005 local terms energy: -143.277300 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -436.014683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.014683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.786980 (E_RNA) where: Base-Base interactions energy: -320.564 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.194 local terms energy: -134.029589 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 18.772 (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: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -410.372926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.372926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.195923 (E_RNA) where: Base-Base interactions energy: -290.994 where: short stacking energy: -128.947 Base-Backbone interact. energy: -0.109 local terms energy: -133.092653 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 13.823 (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: 258 Temperature: 1.200000 Total energy: -383.719703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.719703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.232985 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -126.167 Base-Backbone interact. energy: -0.021 local terms energy: -129.967790 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 16.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -382.305545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.305545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.433025 (E_RNA) where: Base-Base interactions energy: -260.770 where: short stacking energy: -119.882 Base-Backbone interact. energy: -0.014 local terms energy: -140.648698 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 19.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -259.169234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.169234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.732783 (E_RNA) where: Base-Base interactions energy: -164.367 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.618 local terms energy: -122.166385 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 27.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -255.043191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.043191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.429982 (E_RNA) where: Base-Base interactions energy: -165.082 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.459 local terms energy: -116.888755 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 27.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -477.547616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.547616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.145388 (E_RNA) where: Base-Base interactions energy: -334.124 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.054 local terms energy: -158.967276 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 15.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -478.617309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.617309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.814981 (E_RNA) where: Base-Base interactions energy: -331.491 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.110 local terms energy: -163.214378 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 16.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -455.895214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.895214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.848332 (E_RNA) where: Base-Base interactions energy: -321.197 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.127 local terms energy: -148.523837 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 13.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -447.099812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.099812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.264471 (E_RNA) where: Base-Base interactions energy: -305.795 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.001 local terms energy: -155.468168 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 14.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -435.493671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.493671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.952464 (E_RNA) where: Base-Base interactions energy: -306.564 where: short stacking energy: -143.494 Base-Backbone interact. energy: -0.081 local terms energy: -145.308030 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 16.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -384.667174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.667174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.206501 (E_RNA) where: Base-Base interactions energy: -267.291 where: short stacking energy: -130.221 Base-Backbone interact. energy: -0.009 local terms energy: -135.906618 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 18.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -408.030371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.030371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.644978 (E_RNA) where: Base-Base interactions energy: -284.135 where: short stacking energy: -126.959 Base-Backbone interact. energy: -0.212 local terms energy: -139.297345 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 15.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -407.808517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.808517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.474981 (E_RNA) where: Base-Base interactions energy: -280.803 where: short stacking energy: -119.219 Base-Backbone interact. energy: -0.072 local terms energy: -139.600247 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 12.666 (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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -294.731231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.731231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.589466 (E_RNA) where: Base-Base interactions energy: -197.485 where: short stacking energy: -96.422 Base-Backbone interact. energy: 4.783 local terms energy: -124.887168 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 22.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -221.829192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.829192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.041956 (E_RNA) where: Base-Base interactions energy: -150.104 where: short stacking energy: -61.703 Base-Backbone interact. energy: -2.154 local terms energy: -99.783325 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 30.213 (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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -487.188433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.188433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.176424 (E_RNA) where: Base-Base interactions energy: -333.890 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.009 local terms energy: -166.277526 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 12.988 (S_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: 260 Temperature: 0.950000 Total energy: -477.156889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.156889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.273123 (E_RNA) where: Base-Base interactions energy: -330.253 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.001 local terms energy: -166.018787 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 19.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -463.252888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.252888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.836517 (E_RNA) where: Base-Base interactions energy: -330.804 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.018 local terms energy: -149.015130 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 16.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -449.376654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.376654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.143714 (E_RNA) where: Base-Base interactions energy: -317.498 where: short stacking energy: -139.574 Base-Backbone interact. energy: 1.680 local terms energy: -147.326106 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 13.767 (S_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: 260 Temperature: 1.100000 Total energy: -434.012315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.012315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.066767 (E_RNA) where: Base-Base interactions energy: -300.348 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.010 local terms energy: -143.708995 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -404.173078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.173078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.721289 (E_RNA) where: Base-Base interactions energy: -284.114 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.006 local terms energy: -141.600919 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 21.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -402.802003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.802003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.700355 (E_RNA) where: Base-Base interactions energy: -280.503 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.013 local terms energy: -136.184851 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 13.898 (S_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: -390.509454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.509454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.408895 (E_RNA) where: Base-Base interactions energy: -257.625 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.007 local terms energy: -146.777237 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 13.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -269.400858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.400858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.198198 (E_RNA) where: Base-Base interactions energy: -189.280 where: short stacking energy: -90.551 Base-Backbone interact. energy: 1.811 local terms energy: -106.729204 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 24.797 (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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -271.688268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.688268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.047229 (E_RNA) where: Base-Base interactions energy: -188.445 where: short stacking energy: -76.507 Base-Backbone interact. energy: 1.160 local terms energy: -107.297614 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 22.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -487.757869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.757869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.105686 (E_RNA) where: Base-Base interactions energy: -333.339 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.001 local terms energy: -170.765147 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 16.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -483.797164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.797164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.228137 (E_RNA) where: Base-Base interactions energy: -345.889 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.006 local terms energy: -151.333419 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 13.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -458.292741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.292741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.877261 (E_RNA) where: Base-Base interactions energy: -319.962 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.081 local terms energy: -154.834622 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 16.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -452.497826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.497826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.760640 (E_RNA) where: Base-Base interactions energy: -307.816 where: short stacking energy: -141.855 Base-Backbone interact. energy: -0.160 local terms energy: -157.784062 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 13.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -423.891547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.891547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.352874 (E_RNA) where: Base-Base interactions energy: -297.432 where: short stacking energy: -129.715 Base-Backbone interact. energy: -0.021 local terms energy: -142.899411 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 16.461 (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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -432.503615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.503615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.523957 (E_RNA) where: Base-Base interactions energy: -301.147 where: short stacking energy: -131.808 Base-Backbone interact. energy: -0.001 local terms energy: -146.376290 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 15.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -430.297638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.297638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792928 (E_RNA) where: Base-Base interactions energy: -289.850 where: short stacking energy: -138.331 Base-Backbone interact. energy: 0.595 local terms energy: -156.613894 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 14.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -397.872932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.872932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.674501 (E_RNA) where: Base-Base interactions energy: -274.174 where: short stacking energy: -127.247 Base-Backbone interact. energy: -0.747 local terms energy: -135.408855 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 11.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -300.196119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.196119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.098802 (E_RNA) where: Base-Base interactions energy: -205.622 where: short stacking energy: -91.591 Base-Backbone interact. energy: -1.339 local terms energy: -117.138089 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 23.903 (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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -302.444980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.444980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.308993 (E_RNA) where: Base-Base interactions energy: -220.639 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.790 local terms energy: -105.879448 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 24.864 (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: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -477.638905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.638905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.161831 (E_RNA) where: Base-Base interactions energy: -327.761 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.005 local terms energy: -165.395537 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 15.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -480.340374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.340374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.551783 (E_RNA) where: Base-Base interactions energy: -336.779 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.003 local terms energy: -157.769242 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 14.211 (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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -471.907324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.907324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.831434 (E_RNA) where: Base-Base interactions energy: -327.869 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.476 local terms energy: -159.486320 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 15.924 (S_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: 262 Temperature: 1.050000 Total energy: -446.379441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.379441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.934569 (E_RNA) where: Base-Base interactions energy: -311.525 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.010 local terms energy: -147.400312 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 12.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -462.897139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.897139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.303302 (E_RNA) where: Base-Base interactions energy: -321.146 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.046 local terms energy: -154.110814 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 12.406 (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: 262 Temperature: 1.150000 Total energy: -419.867463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.867463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.820746 (E_RNA) where: Base-Base interactions energy: -295.283 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.028 local terms energy: -137.509181 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 12.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -408.991574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.991574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.389640 (E_RNA) where: Base-Base interactions energy: -274.677 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.058 local terms energy: -145.898282 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 11.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -395.256111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.256111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.165190 (E_RNA) where: Base-Base interactions energy: -274.387 where: short stacking energy: -136.232 Base-Backbone interact. energy: 0.044 local terms energy: -134.933148 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 12.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -310.183517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.183517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.201505 (E_RNA) where: Base-Base interactions energy: -209.908 where: short stacking energy: -93.138 Base-Backbone interact. energy: -0.159 local terms energy: -116.134333 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 16.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -302.695085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.695085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.275375 (E_RNA) where: Base-Base interactions energy: -210.080 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.564 local terms energy: -109.631205 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 17.580 (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: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -482.311209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.311209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.279761 (E_RNA) where: Base-Base interactions energy: -330.089 where: short stacking energy: -157.376 Base-Backbone interact. energy: 0.066 local terms energy: -165.256792 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 12.969 (S_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: 263 Temperature: 0.950000 Total energy: -475.988746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.988746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.823818 (E_RNA) where: Base-Base interactions energy: -330.681 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.001 local terms energy: -160.141205 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 14.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -463.884904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.884904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.256048 (E_RNA) where: Base-Base interactions energy: -312.996 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.187 local terms energy: -167.073871 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 16.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -459.058076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.058076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.163276 (E_RNA) where: Base-Base interactions energy: -339.937 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.312 local terms energy: -134.914052 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 16.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -457.178520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.178520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.960236 (E_RNA) where: Base-Base interactions energy: -315.237 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.213 local terms energy: -155.510383 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -385.713454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.713454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.866413 (E_RNA) where: Base-Base interactions energy: -271.685 where: short stacking energy: -122.513 Base-Backbone interact. energy: -0.317 local terms energy: -130.864201 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 17.153 (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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -415.087083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.087083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.052978 (E_RNA) where: Base-Base interactions energy: -287.515 where: short stacking energy: -134.194 Base-Backbone interact. energy: -0.342 local terms energy: -141.196111 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 13.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -400.149497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.149497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.906427 (E_RNA) where: Base-Base interactions energy: -279.515 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.018 local terms energy: -134.382288 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -313.792803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.792803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.160712 (E_RNA) where: Base-Base interactions energy: -217.065 where: short stacking energy: -101.511 Base-Backbone interact. energy: 0.913 local terms energy: -115.008656 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -290.479111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.479111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.954441 (E_RNA) where: Base-Base interactions energy: -201.016 where: short stacking energy: -81.275 Base-Backbone interact. energy: 0.048 local terms energy: -109.986893 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 20.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -484.996839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.996839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.500403 (E_RNA) where: Base-Base interactions energy: -341.076 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.215 local terms energy: -158.249799 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 14.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -465.415997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.415997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.720608 (E_RNA) where: Base-Base interactions energy: -317.767 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.016 local terms energy: -159.937862 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 12.305 (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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -468.268330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.268330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.928021 (E_RNA) where: Base-Base interactions energy: -328.518 where: short stacking energy: -147.144 Base-Backbone interact. energy: -0.434 local terms energy: -152.976669 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 13.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -457.505435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.505435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.617302 (E_RNA) where: Base-Base interactions energy: -325.794 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.575 local terms energy: -143.248016 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 12.112 (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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -444.387512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.387512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.102318 (E_RNA) where: Base-Base interactions energy: -322.759 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.345 local terms energy: -134.997597 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -401.531695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.531695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.797192 (E_RNA) where: Base-Base interactions energy: -287.623 where: short stacking energy: -127.904 Base-Backbone interact. energy: 0.578 local terms energy: -127.751963 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 13.265 (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: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -388.006224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.006224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.196804 (E_RNA) where: Base-Base interactions energy: -272.252 where: short stacking energy: -125.697 Base-Backbone interact. energy: -0.249 local terms energy: -133.696286 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 18.191 (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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -370.006766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.006766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.858857 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -114.192 Base-Backbone interact. energy: 0.421 local terms energy: -136.105458 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 18.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -295.953744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.953744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.834144 (E_RNA) where: Base-Base interactions energy: -206.276 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.642 local terms energy: -112.916139 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 23.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -296.573524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.573524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.959557 (E_RNA) where: Base-Base interactions energy: -214.226 where: short stacking energy: -88.822 Base-Backbone interact. energy: -0.253 local terms energy: -111.480855 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 29.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -491.655282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.655282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.699414 (E_RNA) where: Base-Base interactions energy: -335.569 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.001 local terms energy: -169.129339 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 13.044 (S_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: -473.551214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.551214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.235219 (E_RNA) where: Base-Base interactions energy: -325.330 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.060 local terms energy: -161.844719 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 13.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -459.321473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.321473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.945069 (E_RNA) where: Base-Base interactions energy: -320.314 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.319 local terms energy: -151.311592 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 12.624 (S_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: 265 Temperature: 1.050000 Total energy: -467.405217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.405217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.076505 (E_RNA) where: Base-Base interactions energy: -324.127 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.001 local terms energy: -157.948772 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 14.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -440.388342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.388342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.632059 (E_RNA) where: Base-Base interactions energy: -315.390 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.029 local terms energy: -137.212865 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 12.244 (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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -417.271562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.271562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.833754 (E_RNA) where: Base-Base interactions energy: -292.043 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.019 local terms energy: -139.771918 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 14.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -366.178233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.178233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.689247 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -108.501 Base-Backbone interact. energy: -0.547 local terms energy: -129.826522 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 17.511 (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: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -386.321065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.321065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.296923 (E_RNA) where: Base-Base interactions energy: -283.210 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.082 local terms energy: -121.004791 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 17.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -290.184301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.694507 (E_RNA) where: Base-Base interactions energy: -199.592 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.480 local terms energy: -113.621657 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 23.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -249.211790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.211790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.048579 (E_RNA) where: Base-Base interactions energy: -166.173 where: short stacking energy: -70.818 Base-Backbone interact. energy: 0.908 local terms energy: -114.783142 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 30.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -486.446148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.446148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174194 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.225 local terms energy: -164.260928 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 14.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -477.260197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.260197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.410452 (E_RNA) where: Base-Base interactions energy: -326.101 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.105 local terms energy: -165.204139 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 14.150 (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: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -446.680317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.680317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.107294 (E_RNA) where: Base-Base interactions energy: -318.878 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.007 local terms energy: -144.222324 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 16.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -449.762759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.762759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.423478 (E_RNA) where: Base-Base interactions energy: -320.847 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.688 local terms energy: -140.889011 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 12.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -429.593007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.593007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.450578 (E_RNA) where: Base-Base interactions energy: -295.831 where: short stacking energy: -142.893 Base-Backbone interact. energy: -0.073 local terms energy: -146.546569 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 12.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -427.309683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.309683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.831094 (E_RNA) where: Base-Base interactions energy: -303.205 where: short stacking energy: -134.528 Base-Backbone interact. energy: -0.596 local terms energy: -138.030709 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 14.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -383.868906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.868906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.069607 (E_RNA) where: Base-Base interactions energy: -265.617 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.219 local terms energy: -134.234133 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 16.201 (S_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: 266 Temperature: 1.250000 Total energy: -373.941098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.941098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.784109 (E_RNA) where: Base-Base interactions energy: -252.635 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.008 local terms energy: -137.140790 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 15.843 (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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -283.147877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.147877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.463890 (E_RNA) where: Base-Base interactions energy: -185.652 where: short stacking energy: -75.589 Base-Backbone interact. energy: -1.055 local terms energy: -114.756246 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 18.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -278.694795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.694795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.501031 (E_RNA) where: Base-Base interactions energy: -202.319 where: short stacking energy: -77.865 Base-Backbone interact. energy: -1.363 local terms energy: -97.819079 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 22.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -485.156042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.156042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.084155 (E_RNA) where: Base-Base interactions energy: -335.987 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.009 local terms energy: -163.088347 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 13.928 (S_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: 267 Temperature: 0.950000 Total energy: -475.674150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.674150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.760400 (E_RNA) where: Base-Base interactions energy: -331.977 where: short stacking energy: -159.242 Base-Backbone interact. energy: 1.808 local terms energy: -160.590847 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 15.086 (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: 267 Temperature: 1.000000 Total energy: -471.782856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.782856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.003448 (E_RNA) where: Base-Base interactions energy: -327.761 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.486 local terms energy: -156.756345 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 13.221 (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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -428.972581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.972581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.291701 (E_RNA) where: Base-Base interactions energy: -296.980 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.168 local terms energy: -143.144042 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 11.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -446.698313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.698313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.784635 (E_RNA) where: Base-Base interactions energy: -310.143 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.057 local terms energy: -151.584399 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 15.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -429.695874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.695874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.000817 (E_RNA) where: Base-Base interactions energy: -298.074 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.025 local terms energy: -147.901855 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 16.305 (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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -379.702889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.702889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.780037 (E_RNA) where: Base-Base interactions energy: -270.146 where: short stacking energy: -134.394 Base-Backbone interact. energy: 1.623 local terms energy: -127.256866 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 16.077 (S_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: 267 Temperature: 1.250000 Total energy: -382.848019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.832216 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -105.405 Base-Backbone interact. energy: -0.016 local terms energy: -140.334900 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 21.984 (S_DIST_RNA) chem. 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: -292.504208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.504208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.562314 (E_RNA) where: Base-Base interactions energy: -192.080 where: short stacking energy: -101.992 Base-Backbone interact. energy: -0.109 local terms energy: -122.372869 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 22.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -291.822060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.822060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.386565 (E_RNA) where: Base-Base interactions energy: -197.445 where: short stacking energy: -82.513 Base-Backbone interact. energy: 0.474 local terms energy: -117.415689 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 22.565 (S_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: 268 Temperature: 0.900000 Total energy: -484.868739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.868739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.860219 (E_RNA) where: Base-Base interactions energy: -325.016 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.008 local terms energy: -173.836199 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 13.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -476.820403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.820403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.306072 (E_RNA) where: Base-Base interactions energy: -321.532 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.003 local terms energy: -167.770673 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 12.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -479.430514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.430514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.304053 (E_RNA) where: Base-Base interactions energy: -334.261 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.002 local terms energy: -161.041859 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 15.874 (S_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: 268 Temperature: 1.050000 Total energy: -430.102755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.102755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.967940 (E_RNA) where: Base-Base interactions energy: -289.668 where: short stacking energy: -144.611 Base-Backbone interact. energy: 0.208 local terms energy: -153.747224 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 12.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -443.275996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.275996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.552274 (E_RNA) where: Base-Base interactions energy: -315.141 where: short stacking energy: -147.214 Base-Backbone interact. energy: -0.161 local terms energy: -143.250477 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 15.276 (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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -429.236092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.236092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.945981 (E_RNA) where: Base-Base interactions energy: -304.497 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.024 local terms energy: -143.424550 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 18.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -396.141359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.141359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.591091 (E_RNA) where: Base-Base interactions energy: -272.693 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.042 local terms energy: -138.855344 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 15.450 (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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -395.534134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.534134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.463660 (E_RNA) where: Base-Base interactions energy: -269.623 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.145 local terms energy: -142.695715 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 16.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -309.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.885009 (E_RNA) where: Base-Base interactions energy: -221.551 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.252 local terms energy: -112.780242 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 24.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -278.397343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.397343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.035819 (E_RNA) where: Base-Base interactions energy: -189.089 where: short stacking energy: -81.818 Base-Backbone interact. energy: 0.101 local terms energy: -113.048419 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 23.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -491.769366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.769366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.669526 (E_RNA) where: Base-Base interactions energy: -332.560 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.741 local terms energy: -173.368365 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 14.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -482.899285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.899285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.796367 (E_RNA) where: Base-Base interactions energy: -338.895 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.018 local terms energy: -155.883163 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 11.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -461.475130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.475130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.720176 (E_RNA) where: Base-Base interactions energy: -324.400 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.862 local terms energy: -152.730238 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 16.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -447.195619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.195619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.510383 (E_RNA) where: Base-Base interactions energy: -313.010 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.171 local terms energy: -145.328856 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 11.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -444.032147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.032147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.825343 (E_RNA) where: Base-Base interactions energy: -312.253 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.014 local terms energy: -145.692911 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 13.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -428.184827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.184827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.965255 (E_RNA) where: Base-Base interactions energy: -298.201 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.042 local terms energy: -145.722652 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 15.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -403.820390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.820390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.440647 (E_RNA) where: Base-Base interactions energy: -274.711 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.008 local terms energy: -139.721236 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 10.620 (S_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: 269 Temperature: 1.250000 Total energy: -408.175209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.175209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.564272 (E_RNA) where: Base-Base interactions energy: -292.221 where: short stacking energy: -144.916 Base-Backbone interact. energy: -0.399 local terms energy: -130.944228 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 15.389 (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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -311.452656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.452656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.781748 (E_RNA) where: Base-Base interactions energy: -242.621 where: short stacking energy: -101.719 Base-Backbone interact. energy: 2.149 local terms energy: -97.309499 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 26.329 (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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -297.895199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.895199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.769553 (E_RNA) where: Base-Base interactions energy: -206.687 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.205 local terms energy: -109.877379 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 18.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -498.659526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.659526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.984231 (E_RNA) where: Base-Base interactions energy: -346.235 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.042 local terms energy: -165.707026 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 13.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -488.818733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.818733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961610 (E_RNA) where: Base-Base interactions energy: -339.772 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.003 local terms energy: -166.186928 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 17.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -459.896779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.896779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.172308 (E_RNA) where: Base-Base interactions energy: -326.146 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.146 local terms energy: -146.880200 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 13.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -452.473468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.473468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.134016 (E_RNA) where: Base-Base interactions energy: -323.829 where: short stacking energy: -150.316 Base-Backbone interact. energy: 0.306 local terms energy: -142.868353 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 13.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -438.838320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.838320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.268369 (E_RNA) where: Base-Base interactions energy: -310.550 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.099 local terms energy: -142.619252 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 14.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -433.548232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.548232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.355692 (E_RNA) where: Base-Base interactions energy: -295.252 where: short stacking energy: -133.299 Base-Backbone interact. energy: -0.002 local terms energy: -151.101747 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 12.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -414.708743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.708743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.454374 (E_RNA) where: Base-Base interactions energy: -287.091 where: short stacking energy: -134.893 Base-Backbone interact. energy: 0.349 local terms energy: -141.791737 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 13.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -402.468202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.468202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.230921 (E_RNA) where: Base-Base interactions energy: -272.937 where: short stacking energy: -144.353 Base-Backbone interact. energy: 1.110 local terms energy: -144.403850 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 13.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -307.255338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.255338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.498677 (E_RNA) where: Base-Base interactions energy: -211.177 where: short stacking energy: -87.292 Base-Backbone interact. energy: -0.303 local terms energy: -122.018384 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 26.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -270.547097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.547097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.087644 (E_RNA) where: Base-Base interactions energy: -198.272 where: short stacking energy: -86.454 Base-Backbone interact. energy: 0.750 local terms energy: -95.565587 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 22.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -484.081814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.081814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807894 (E_RNA) where: Base-Base interactions energy: -337.394 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.005 local terms energy: -159.409434 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 12.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -480.464751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.464751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.704404 (E_RNA) where: Base-Base interactions energy: -327.503 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.004 local terms energy: -166.197174 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 13.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -457.540844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.540844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.788516 (E_RNA) where: Base-Base interactions energy: -315.519 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.002 local terms energy: -154.267341 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 12.248 (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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -437.465414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.465414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.691960 (E_RNA) where: Base-Base interactions energy: -293.033 where: short stacking energy: -136.991 Base-Backbone interact. energy: -0.252 local terms energy: -154.407649 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -441.013952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.013952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.520733 (E_RNA) where: Base-Base interactions energy: -307.709 where: short stacking energy: -140.695 Base-Backbone interact. energy: -0.433 local terms energy: -147.379554 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 14.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -437.348312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.348312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.597328 (E_RNA) where: Base-Base interactions energy: -314.162 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.016 local terms energy: -137.473155 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 13.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -415.520083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.520083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.216751 (E_RNA) where: Base-Base interactions energy: -284.976 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.021 local terms energy: -145.220222 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 14.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -377.482261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.482261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.563714 (E_RNA) where: Base-Base interactions energy: -253.893 where: short stacking energy: -124.925 Base-Backbone interact. energy: 2.270 local terms energy: -146.940952 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 21.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -295.907900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.907900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.672704 (E_RNA) where: Base-Base interactions energy: -192.177 where: short stacking energy: -96.408 Base-Backbone interact. energy: 4.766 local terms energy: -130.261704 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 21.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -296.113474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.113474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.465745 (E_RNA) where: Base-Base interactions energy: -199.319 where: short stacking energy: -83.762 Base-Backbone interact. energy: -0.349 local terms energy: -117.797150 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 21.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -482.246819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.246819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.662473 (E_RNA) where: Base-Base interactions energy: -327.476 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.000 local terms energy: -168.186058 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 13.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -487.876043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.876043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.036657 (E_RNA) where: Base-Base interactions energy: -347.691 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.005 local terms energy: -155.340228 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 15.161 (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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -463.577133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.577133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.496062 (E_RNA) where: Base-Base interactions energy: -315.068 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.009 local terms energy: -162.419122 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 13.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -450.553006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.553006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.654956 (E_RNA) where: Base-Base interactions energy: -324.229 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.019 local terms energy: -146.406701 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 20.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -451.780792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.780792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.272216 (E_RNA) where: Base-Base interactions energy: -313.701 where: short stacking energy: -145.682 Base-Backbone interact. energy: 0.005 local terms energy: -151.577043 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 13.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -446.829685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.829685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.774349 (E_RNA) where: Base-Base interactions energy: -312.125 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.243 local terms energy: -152.695854 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 15.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -419.691915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.691915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.522873 (E_RNA) where: Base-Base interactions energy: -293.600 where: short stacking energy: -127.650 Base-Backbone interact. energy: -0.705 local terms energy: -141.218067 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 15.831 (S_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: 272 Temperature: 1.250000 Total energy: -385.000117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.000117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.270186 (E_RNA) where: Base-Base interactions energy: -265.923 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.086 local terms energy: -136.261824 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 17.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -329.890928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.890928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.775859 (E_RNA) where: Base-Base interactions energy: -238.643 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.186 local terms energy: -116.946663 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 25.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -264.070165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.070165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.072676 (E_RNA) where: Base-Base interactions energy: -173.339 where: short stacking energy: -79.101 Base-Backbone interact. energy: -0.138 local terms energy: -115.595177 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 25.003 (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: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -479.921405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.921405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.198144 (E_RNA) where: Base-Base interactions energy: -331.420 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.021 local terms energy: -161.757011 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 13.277 (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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -481.921849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.921849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.442524 (E_RNA) where: Base-Base interactions energy: -331.735 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.050 local terms energy: -164.657243 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 14.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -459.698983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.698983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.494241 (E_RNA) where: Base-Base interactions energy: -326.708 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.183 local terms energy: -151.603531 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 18.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -454.011387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.011387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.294120 (E_RNA) where: Base-Base interactions energy: -315.210 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.065 local terms energy: -151.019102 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 12.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -446.878145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.878145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.270591 (E_RNA) where: Base-Base interactions energy: -315.423 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.142 local terms energy: -146.705428 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 15.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -437.124492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.124492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897485 (E_RNA) where: Base-Base interactions energy: -308.285 where: short stacking energy: -139.465 Base-Backbone interact. energy: -0.003 local terms energy: -145.506078 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 15.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -437.919040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.919040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.824741 (E_RNA) where: Base-Base interactions energy: -293.322 where: short stacking energy: -133.612 Base-Backbone interact. energy: 1.347 local terms energy: -158.848947 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 12.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -375.074824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.074824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.617900 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -121.210 Base-Backbone interact. energy: 0.097 local terms energy: -136.390010 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 18.543 (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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -360.449172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.449172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.875403 (E_RNA) where: Base-Base interactions energy: -246.501 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.607 local terms energy: -126.767176 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 13.426 (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: 273 Temperature: 1.350000 Total energy: -236.451147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.451147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.755446 (E_RNA) where: Base-Base interactions energy: -155.689 where: short stacking energy: -65.208 Base-Backbone interact. energy: -0.750 local terms energy: -104.316482 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 24.304 (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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -490.290020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.624622 (E_RNA) where: Base-Base interactions energy: -342.005 where: short stacking energy: -154.654 Base-Backbone interact. energy: 0.511 local terms energy: -162.130504 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 13.335 (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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -468.972835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.972835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.062931 (E_RNA) where: Base-Base interactions energy: -338.005 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.002 local terms energy: -145.056663 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 14.090 (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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -458.516729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.516729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.362695 (E_RNA) where: Base-Base interactions energy: -318.670 where: short stacking energy: -149.575 Base-Backbone interact. energy: 1.269 local terms energy: -154.962260 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 13.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -442.431885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.431885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.100714 (E_RNA) where: Base-Base interactions energy: -310.656 where: short stacking energy: -128.497 Base-Backbone interact. energy: -0.350 local terms energy: -149.413779 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 17.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -441.344269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.344269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.810344 (E_RNA) where: Base-Base interactions energy: -324.881 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.050 local terms energy: -134.974511 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 16.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -438.883628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.883628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.298971 (E_RNA) where: Base-Base interactions energy: -306.163 where: short stacking energy: -136.481 Base-Backbone interact. energy: -0.979 local terms energy: -151.156857 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 19.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -430.131106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.131106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.034123 (E_RNA) where: Base-Base interactions energy: -309.963 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.107 local terms energy: -137.964554 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 17.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -360.021738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.021738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.257853 (E_RNA) where: Base-Base interactions energy: -252.111 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.258 local terms energy: -126.889376 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 19.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -358.934445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.934445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.188605 (E_RNA) where: Base-Base interactions energy: -240.594 where: short stacking energy: -109.636 Base-Backbone interact. energy: -0.363 local terms energy: -136.231315 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 18.254 (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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -282.948449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.948449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.785669 (E_RNA) where: Base-Base interactions energy: -178.771 where: short stacking energy: -91.229 Base-Backbone interact. energy: -0.429 local terms energy: -121.586236 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -487.944451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.944451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.666274 (E_RNA) where: Base-Base interactions energy: -336.956 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.900 local terms energy: -163.810354 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 13.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -461.058125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.058125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.368091 (E_RNA) where: Base-Base interactions energy: -325.251 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.002 local terms energy: -151.114535 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 15.310 (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: 275 Temperature: 1.000000 Total energy: -449.608845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.608845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.931258 (E_RNA) where: Base-Base interactions energy: -305.840 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.059 local terms energy: -155.204246 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -455.414537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.414537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.679665 (E_RNA) where: Base-Base interactions energy: -313.271 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.645 local terms energy: -155.763733 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 14.265 (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: 275 Temperature: 1.100000 Total energy: -439.032410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.032410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.572246 (E_RNA) where: Base-Base interactions energy: -302.336 where: short stacking energy: -149.247 Base-Backbone interact. energy: 1.185 local terms energy: -154.869434 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 15.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -458.491531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.491531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.003117 (E_RNA) where: Base-Base interactions energy: -311.847 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.405 local terms energy: -157.750535 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -422.213111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.213111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.345177 (E_RNA) where: Base-Base interactions energy: -310.439 where: short stacking energy: -133.695 Base-Backbone interact. energy: -0.572 local terms energy: -128.334759 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 17.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -388.733109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.733109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.161778 (E_RNA) where: Base-Base interactions energy: -278.506 where: short stacking energy: -129.558 Base-Backbone interact. energy: 0.255 local terms energy: -128.910667 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 18.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -365.284669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.284669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.874352 (E_RNA) where: Base-Base interactions energy: -260.241 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.057 local terms energy: -123.576525 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 18.590 (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: 275 Temperature: 1.350000 Total energy: -308.916770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.916770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.915975 (E_RNA) where: Base-Base interactions energy: -213.793 where: short stacking energy: -97.336 Base-Backbone interact. energy: 0.852 local terms energy: -114.975121 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 18.999 (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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -480.421633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.421633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929545 (E_RNA) where: Base-Base interactions energy: -333.549 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.016 local terms energy: -159.364252 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 12.508 (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: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -467.283871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.283871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.832090 (E_RNA) where: Base-Base interactions energy: -332.340 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.126 local terms energy: -147.365750 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 12.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -459.404707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.404707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.876251 (E_RNA) where: Base-Base interactions energy: -306.671 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.006 local terms energy: -162.177112 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -459.129588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.129588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.112312 (E_RNA) where: Base-Base interactions energy: -323.684 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.273 local terms energy: -147.155606 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 11.983 (S_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: 276 Temperature: 1.100000 Total energy: -455.312842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.312842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.342843 (E_RNA) where: Base-Base interactions energy: -304.467 where: short stacking energy: -144.747 Base-Backbone interact. energy: -0.005 local terms energy: -163.871440 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 13.030 (S_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: 276 Temperature: 1.150000 Total energy: -433.923088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.923088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.631351 (E_RNA) where: Base-Base interactions energy: -304.464 where: short stacking energy: -132.172 Base-Backbone interact. energy: -0.309 local terms energy: -145.858903 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 16.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -408.526795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.526795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.532951 (E_RNA) where: Base-Base interactions energy: -290.473 where: short stacking energy: -132.289 Base-Backbone interact. energy: -0.080 local terms energy: -131.979581 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 14.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -387.288642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.288642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.123393 (E_RNA) where: Base-Base interactions energy: -273.842 where: short stacking energy: -127.068 Base-Backbone interact. energy: -0.727 local terms energy: -130.554366 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 17.835 (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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -388.742520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.742520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.039863 (E_RNA) where: Base-Base interactions energy: -270.805 where: short stacking energy: -125.813 Base-Backbone interact. energy: 2.998 local terms energy: -142.232259 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 21.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -322.506300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.506300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.261008 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.607 local terms energy: -96.387917 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 18.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -470.842483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.842483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082085 (E_RNA) where: Base-Base interactions energy: -332.652 where: short stacking energy: -145.711 Base-Backbone interact. energy: -0.290 local terms energy: -152.140138 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 14.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -483.535830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.535830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528894 (E_RNA) where: Base-Base interactions energy: -339.458 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.003 local terms energy: -157.068022 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 12.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -452.992082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.992082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.289649 (E_RNA) where: Base-Base interactions energy: -314.656 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.522 local terms energy: -151.111070 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 13.298 (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: 277 Temperature: 1.050000 Total energy: -451.257133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.257133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.903816 (E_RNA) where: Base-Base interactions energy: -309.726 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.049 local terms energy: -153.282947 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 10.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -429.879860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.879860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.842928 (E_RNA) where: Base-Base interactions energy: -291.062 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.004 local terms energy: -152.776465 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 13.963 (S_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: 277 Temperature: 1.150000 Total energy: -402.780025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.780025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.275204 (E_RNA) where: Base-Base interactions energy: -291.230 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.426 local terms energy: -127.619082 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 16.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -408.493657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.493657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.467812 (E_RNA) where: Base-Base interactions energy: -289.181 where: short stacking energy: -125.492 Base-Backbone interact. energy: -1.095 local terms energy: -137.191333 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 18.974 (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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -397.954173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.954173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.456700 (E_RNA) where: Base-Base interactions energy: -304.989 where: short stacking energy: -123.037 Base-Backbone interact. energy: -0.330 local terms energy: -118.137570 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 25.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -317.429938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.429938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.721543 (E_RNA) where: Base-Base interactions energy: -208.059 where: short stacking energy: -100.803 Base-Backbone interact. energy: -0.494 local terms energy: -125.168682 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 16.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -299.252301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.252301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.368197 (E_RNA) where: Base-Base interactions energy: -204.348 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.544 local terms energy: -112.475737 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 18.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -493.028161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.028161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.460220 (E_RNA) where: Base-Base interactions energy: -345.863 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.122 local terms energy: -162.798950 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -454.937287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.937287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.858097 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.059 local terms energy: -156.656541 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 17.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -454.913553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.913553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.654502 (E_RNA) where: Base-Base interactions energy: -320.056 where: short stacking energy: -146.961 Base-Backbone interact. energy: -0.063 local terms energy: -148.535789 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -454.509442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.509442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.963515 (E_RNA) where: Base-Base interactions energy: -322.125 where: short stacking energy: -136.489 Base-Backbone interact. energy: -0.038 local terms energy: -145.800881 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 13.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -430.098322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.098322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.819136 (E_RNA) where: Base-Base interactions energy: -305.079 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.474 local terms energy: -145.265718 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 20.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -402.325695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.325695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.473677 (E_RNA) where: Base-Base interactions energy: -279.399 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.049 local terms energy: -137.025949 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 14.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -408.480292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.480292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.493257 (E_RNA) where: Base-Base interactions energy: -296.953 where: short stacking energy: -126.163 Base-Backbone interact. energy: -0.018 local terms energy: -131.522599 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 20.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -390.786672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.786672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.413076 (E_RNA) where: Base-Base interactions energy: -274.706 where: short stacking energy: -130.160 Base-Backbone interact. energy: -0.025 local terms energy: -134.682176 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 18.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -316.491785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.491785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.744681 (E_RNA) where: Base-Base interactions energy: -216.727 where: short stacking energy: -103.592 Base-Backbone interact. energy: 0.633 local terms energy: -119.650583 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 19.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -319.269944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.269944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.899992 (E_RNA) where: Base-Base interactions energy: -219.169 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.196 local terms energy: -120.535209 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 20.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -490.179361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.179361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.571752 (E_RNA) where: Base-Base interactions energy: -346.532 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.003 local terms energy: -156.036726 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 12.392 (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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -466.702352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.702352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.994960 (E_RNA) where: Base-Base interactions energy: -333.000 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.913 local terms energy: -147.082430 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 14.293 (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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -447.223712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.223712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.383221 (E_RNA) where: Base-Base interactions energy: -305.862 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.061 local terms energy: -155.459767 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 14.160 (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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -435.783191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.783191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.553563 (E_RNA) where: Base-Base interactions energy: -305.325 where: short stacking energy: -137.154 Base-Backbone interact. energy: -0.807 local terms energy: -145.589926 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 14.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -441.264244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.264244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.633502 (E_RNA) where: Base-Base interactions energy: -316.405 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.152 local terms energy: -139.077151 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 14.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -423.542392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.542392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.043905 (E_RNA) where: Base-Base interactions energy: -298.767 where: short stacking energy: -132.405 Base-Backbone interact. energy: -0.396 local terms energy: -142.880461 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 18.502 (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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -399.762229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.762229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.589190 (E_RNA) where: Base-Base interactions energy: -266.652 where: short stacking energy: -128.463 Base-Backbone interact. energy: -0.243 local terms energy: -151.693945 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 18.827 (S_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: 279 Temperature: 1.250000 Total energy: -421.713089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.713089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.581779 (E_RNA) where: Base-Base interactions energy: -298.861 where: short stacking energy: -126.992 Base-Backbone interact. energy: 1.088 local terms energy: -137.808564 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 13.869 (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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -291.728626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.728626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.124007 (E_RNA) where: Base-Base interactions energy: -182.772 where: short stacking energy: -96.454 Base-Backbone interact. energy: -1.763 local terms energy: -125.588320 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 18.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -341.278157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.278157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.956283 (E_RNA) where: Base-Base interactions energy: -236.266 where: short stacking energy: -111.386 Base-Backbone interact. energy: -0.082 local terms energy: -117.608115 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 12.678 (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: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -485.126380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.126380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.675284 (E_RNA) where: Base-Base interactions energy: -338.381 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.249 local terms energy: -162.045417 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 15.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -450.217896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.217896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.548933 (E_RNA) where: Base-Base interactions energy: -314.637 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.209 local terms energy: -150.702938 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 15.331 (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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -455.503814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.503814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723952 (E_RNA) where: Base-Base interactions energy: -315.960 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.943 local terms energy: -152.781574 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 13.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -437.432380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.432380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.643050 (E_RNA) where: Base-Base interactions energy: -289.480 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.002 local terms energy: -160.160440 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 12.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -434.820331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.820331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.164325 (E_RNA) where: Base-Base interactions energy: -307.979 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.782 local terms energy: -144.402945 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 18.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -392.624618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.624618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.756661 (E_RNA) where: Base-Base interactions energy: -292.380 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.312 local terms energy: -122.064539 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 22.132 (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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -412.542942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.542942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.543696 (E_RNA) where: Base-Base interactions energy: -294.610 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.449 local terms energy: -133.484417 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 16.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -389.334454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.334454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.407521 (E_RNA) where: Base-Base interactions energy: -278.629 where: short stacking energy: -128.477 Base-Backbone interact. energy: 0.863 local terms energy: -131.641729 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 20.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -350.643650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.643650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.275397 (E_RNA) where: Base-Base interactions energy: -248.707 where: short stacking energy: -126.105 Base-Backbone interact. energy: -0.703 local terms energy: -121.865864 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 20.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -254.949344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.949344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.870919 (E_RNA) where: Base-Base interactions energy: -159.854 where: short stacking energy: -86.094 Base-Backbone interact. energy: 0.357 local terms energy: -121.373957 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 25.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -495.180981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.180981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.990555 (E_RNA) where: Base-Base interactions energy: -346.732 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.004 local terms energy: -165.254916 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 16.810 (S_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: 281 Temperature: 0.950000 Total energy: -464.256785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.256785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.606203 (E_RNA) where: Base-Base interactions energy: -323.914 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.330 local terms energy: -156.367709 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 14.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -460.700542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.700542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.516343 (E_RNA) where: Base-Base interactions energy: -324.389 where: short stacking energy: -147.024 Base-Backbone interact. energy: -0.026 local terms energy: -150.101143 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 13.816 (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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -458.899970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.899970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.410842 (E_RNA) where: Base-Base interactions energy: -324.828 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.070 local terms energy: -150.513518 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 16.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -422.658470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.658470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.060361 (E_RNA) where: Base-Base interactions energy: -285.136 where: short stacking energy: -128.407 Base-Backbone interact. energy: -0.021 local terms energy: -150.903695 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 13.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -434.724992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.724992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.889012 (E_RNA) where: Base-Base interactions energy: -321.418 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.600 local terms energy: -128.870957 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 16.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -403.380015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.380015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.800119 (E_RNA) where: Base-Base interactions energy: -277.281 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.048 local terms energy: -138.471124 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 12.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -392.394751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.394751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.891101 (E_RNA) where: Base-Base interactions energy: -272.352 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.005 local terms energy: -135.534186 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 15.496 (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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -370.284933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.284933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.247894 (E_RNA) where: Base-Base interactions energy: -269.177 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.018 local terms energy: -117.052206 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 15.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -263.964709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.964709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.781459 (E_RNA) where: Base-Base interactions energy: -177.709 where: short stacking energy: -89.194 Base-Backbone interact. energy: -0.338 local terms energy: -103.518627 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 15.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -478.559185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.559185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.549839 (E_RNA) where: Base-Base interactions energy: -336.355 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.019 local terms energy: -156.515351 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 13.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -464.883327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.883327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.073606 (E_RNA) where: Base-Base interactions energy: -329.382 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.208 local terms energy: -146.484066 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 11.190 (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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -455.487065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.487065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.309351 (E_RNA) where: Base-Base interactions energy: -319.359 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.035 local terms energy: -146.915641 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 10.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -454.424718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.424718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.122020 (E_RNA) where: Base-Base interactions energy: -309.569 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.023 local terms energy: -157.530187 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 12.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -456.008471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.008471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.471371 (E_RNA) where: Base-Base interactions energy: -317.662 where: short stacking energy: -150.371 Base-Backbone interact. energy: 0.172 local terms energy: -150.981197 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 12.463 (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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -412.635930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.635930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.288170 (E_RNA) where: Base-Base interactions energy: -289.335 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.006 local terms energy: -138.947321 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 15.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -414.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.022443 (E_RNA) where: Base-Base interactions energy: -288.416 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.938 local terms energy: -138.668392 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 13.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -390.250953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.250953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.893249 (E_RNA) where: Base-Base interactions energy: -259.167 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.001 local terms energy: -145.000790 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 13.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -336.886193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.886193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.091252 (E_RNA) where: Base-Base interactions energy: -232.716 where: short stacking energy: -120.083 Base-Backbone interact. energy: -0.097 local terms energy: -121.278340 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 17.205 (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: 282 Temperature: 1.350000 Total energy: -269.236238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.236238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.740321 (E_RNA) where: Base-Base interactions energy: -200.522 where: short stacking energy: -84.214 Base-Backbone interact. energy: 0.530 local terms energy: -97.748254 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 28.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -476.672741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.672741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.588718 (E_RNA) where: Base-Base interactions energy: -330.236 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.356 local terms energy: -159.996371 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 13.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -466.608378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.608378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.212307 (E_RNA) where: Base-Base interactions energy: -328.122 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.341 local terms energy: -152.748782 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -454.331845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.331845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.629895 (E_RNA) where: Base-Base interactions energy: -312.451 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.054 local terms energy: -155.124347 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 13.298 (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: 283 Temperature: 1.050000 Total energy: -450.039008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.039008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.717029 (E_RNA) where: Base-Base interactions energy: -304.994 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.645 local terms energy: -157.341553 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 12.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -433.996990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.996990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.460706 (E_RNA) where: Base-Base interactions energy: -309.046 where: short stacking energy: -144.284 Base-Backbone interact. energy: -0.110 local terms energy: -140.305272 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 15.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -414.631340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.631340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.865771 (E_RNA) where: Base-Base interactions energy: -285.544 where: short stacking energy: -133.483 Base-Backbone interact. energy: -0.003 local terms energy: -144.319043 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 15.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -393.942563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.942563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.228532 (E_RNA) where: Base-Base interactions energy: -281.542 where: short stacking energy: -126.462 Base-Backbone interact. energy: -0.118 local terms energy: -130.962125 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 17.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -407.371190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.371190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.359155 (E_RNA) where: Base-Base interactions energy: -291.391 where: short stacking energy: -128.300 Base-Backbone interact. energy: -0.085 local terms energy: -132.882980 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 16.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -361.768548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.768548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.721775 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -115.753 Base-Backbone interact. energy: 1.040 local terms energy: -128.914955 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 13.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -279.042640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.042640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.334486 (E_RNA) where: Base-Base interactions energy: -199.194 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.092 local terms energy: -100.047938 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 20.292 (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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -482.896933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.896933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.371910 (E_RNA) where: Base-Base interactions energy: -327.339 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.590 local terms energy: -168.443059 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 13.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -469.716074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.716074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.508539 (E_RNA) where: Base-Base interactions energy: -317.707 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.042 local terms energy: -163.760090 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 11.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -464.089710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.089710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.342397 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.191 local terms energy: -151.337954 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 13.253 (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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -462.796717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.796717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.017251 (E_RNA) where: Base-Base interactions energy: -329.204 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.006 local terms energy: -152.806482 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 19.221 (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: 284 Temperature: 1.100000 Total energy: -431.053879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.053879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.043708 (E_RNA) where: Base-Base interactions energy: -292.780 where: short stacking energy: -139.390 Base-Backbone interact. energy: -0.000 local terms energy: -149.263363 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 10.990 (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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -404.022074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.022074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.859456 (E_RNA) where: Base-Base interactions energy: -283.837 where: short stacking energy: -127.977 Base-Backbone interact. energy: -0.110 local terms energy: -137.912404 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -424.053785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.053785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.821587 (E_RNA) where: Base-Base interactions energy: -298.243 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.005 local terms energy: -141.573928 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 15.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -389.660781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.660781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.075049 (E_RNA) where: Base-Base interactions energy: -274.099 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.079 local terms energy: -125.896404 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -358.886998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.886998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.881239 (E_RNA) where: Base-Base interactions energy: -242.961 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.138 local terms energy: -133.782442 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 17.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -274.986423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.986423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.286644 (E_RNA) where: Base-Base interactions energy: -183.969 where: short stacking energy: -78.426 Base-Backbone interact. energy: -0.620 local terms energy: -114.697954 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 24.300 (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: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -478.219224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.219224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.664410 (E_RNA) where: Base-Base interactions energy: -338.882 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.174 local terms energy: -154.608245 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 15.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -470.598144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.598144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.769416 (E_RNA) where: Base-Base interactions energy: -327.889 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.351 local terms energy: -154.529449 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 12.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -449.531283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.531283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541450 (E_RNA) where: Base-Base interactions energy: -316.489 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.646 local terms energy: -148.406566 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 16.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -455.662510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.662510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.641844 (E_RNA) where: Base-Base interactions energy: -323.504 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.006 local terms energy: -144.131883 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 11.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -452.939069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.939069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.471282 (E_RNA) where: Base-Base interactions energy: -324.102 where: short stacking energy: -142.700 Base-Backbone interact. energy: -0.479 local terms energy: -143.891134 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 15.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -424.741676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.741676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.539256 (E_RNA) where: Base-Base interactions energy: -294.647 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.123 local terms energy: -147.769562 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 17.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -408.768361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.768361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.039628 (E_RNA) where: Base-Base interactions energy: -292.495 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.403 local terms energy: -137.141682 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 21.271 (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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -370.516409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.516409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.012213 (E_RNA) where: Base-Base interactions energy: -264.347 where: short stacking energy: -114.960 Base-Backbone interact. energy: -0.045 local terms energy: -123.620400 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 17.496 (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: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -352.958920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.958920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.664800 (E_RNA) where: Base-Base interactions energy: -233.416 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.061 local terms energy: -134.187729 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 14.706 (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: 285 Temperature: 1.350000 Total energy: -279.093475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.093475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.288791 (E_RNA) where: Base-Base interactions energy: -189.497 where: short stacking energy: -83.242 Base-Backbone interact. energy: 0.484 local terms energy: -111.275279 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 21.195 (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: 286 Temperature: 0.900000 Total energy: -482.580596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.580596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.255933 (E_RNA) where: Base-Base interactions energy: -338.113 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.727 local terms energy: -158.415358 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 14.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -475.220328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.220328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.606495 (E_RNA) where: Base-Base interactions energy: -324.957 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.274 local terms energy: -163.375396 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 13.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -460.329788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.329788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.733006 (E_RNA) where: Base-Base interactions energy: -330.521 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.157 local terms energy: -143.054131 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 13.403 (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: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -442.576153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.576153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.907757 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -139.783 Base-Backbone interact. energy: 0.794 local terms energy: -146.456438 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 15.332 (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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -438.798157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.798157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.686985 (E_RNA) where: Base-Base interactions energy: -308.738 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.006 local terms energy: -148.943541 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 18.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -424.441632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.441632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.223720 (E_RNA) where: Base-Base interactions energy: -298.929 where: short stacking energy: -129.948 Base-Backbone interact. energy: -0.027 local terms energy: -140.267698 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 14.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -412.136407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.136407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.291226 (E_RNA) where: Base-Base interactions energy: -300.353 where: short stacking energy: -136.504 Base-Backbone interact. energy: -0.166 local terms energy: -124.772576 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 13.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -359.816330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.816330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.889040 (E_RNA) where: Base-Base interactions energy: -248.160 where: short stacking energy: -118.106 Base-Backbone interact. energy: 2.234 local terms energy: -129.963663 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 16.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -351.241750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.241750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.603292 (E_RNA) where: Base-Base interactions energy: -237.102 where: short stacking energy: -109.534 Base-Backbone interact. energy: -0.699 local terms energy: -130.802039 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 17.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -262.794299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.794299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.528500 (E_RNA) where: Base-Base interactions energy: -179.721 where: short stacking energy: -87.985 Base-Backbone interact. energy: -0.965 local terms energy: -102.842085 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 20.734 (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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -484.373378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.373378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.524381 (E_RNA) where: Base-Base interactions energy: -347.138 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.005 local terms energy: -154.380829 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 17.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -469.753467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.753467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.039867 (E_RNA) where: Base-Base interactions energy: -319.320 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.050 local terms energy: -164.669732 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 14.286 (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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -451.437480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.437480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.198648 (E_RNA) where: Base-Base interactions energy: -327.577 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.071 local terms energy: -138.605941 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 14.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -440.009333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.009333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.217250 (E_RNA) where: Base-Base interactions energy: -301.438 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.017 local terms energy: -150.761548 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 12.208 (S_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: 287 Temperature: 1.100000 Total energy: -432.042419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.042419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.623301 (E_RNA) where: Base-Base interactions energy: -298.453 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.016 local terms energy: -151.902841 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 16.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -416.789926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.789926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.990488 (E_RNA) where: Base-Base interactions energy: -298.748 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.010 local terms energy: -131.231833 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 13.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -423.219096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.219096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.733832 (E_RNA) where: Base-Base interactions energy: -296.851 where: short stacking energy: -136.104 Base-Backbone interact. energy: -0.603 local terms energy: -144.279939 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 18.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -382.515523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.930491 (E_RNA) where: Base-Base interactions energy: -271.500 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.494 local terms energy: -129.936434 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 19.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -327.522360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.522360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.961158 (E_RNA) where: Base-Base interactions energy: -214.461 where: short stacking energy: -95.400 Base-Backbone interact. energy: -0.087 local terms energy: -133.412405 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 20.439 (S_DIST_RNA) chem. 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: -296.759809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.759809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.782243 (E_RNA) where: Base-Base interactions energy: -216.766 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.252 local terms energy: -100.764023 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 21.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -490.837532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.837532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.351264 (E_RNA) where: Base-Base interactions energy: -341.334 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.291 local terms energy: -164.726204 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 15.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -486.466112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.466112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.088622 (E_RNA) where: Base-Base interactions energy: -342.357 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.292 local terms energy: -157.440162 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 13.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -464.003862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.003862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.884437 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.002 local terms energy: -152.136173 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 14.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -449.621168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.621168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.518697 (E_RNA) where: Base-Base interactions energy: -308.856 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.084 local terms energy: -155.579098 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 14.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -423.089991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.089991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.954508 (E_RNA) where: Base-Base interactions energy: -286.868 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.133 local terms energy: -150.953697 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 14.865 (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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -430.339193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.339193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.648955 (E_RNA) where: Base-Base interactions energy: -309.671 where: short stacking energy: -131.119 Base-Backbone interact. energy: -0.003 local terms energy: -135.727428 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 13.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -393.001636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.001636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.595310 (E_RNA) where: Base-Base interactions energy: -284.767 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.091 local terms energy: -126.737466 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 18.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -401.111632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.111632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.119634 (E_RNA) where: Base-Base interactions energy: -280.262 where: short stacking energy: -132.387 Base-Backbone interact. energy: -0.172 local terms energy: -135.686243 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 15.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -287.147283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.147283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.313454 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -89.530 Base-Backbone interact. energy: -0.572 local terms energy: -120.805994 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 24.166 (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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -345.151147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.151147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.270912 (E_RNA) where: Base-Base interactions energy: -240.397 where: short stacking energy: -110.894 Base-Backbone interact. energy: -0.021 local terms energy: -127.853046 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 23.120 (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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -488.686020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.686020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.971899 (E_RNA) where: Base-Base interactions energy: -346.758 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.159 local terms energy: -156.055446 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 14.286 (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: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -469.116338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.116338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.088553 (E_RNA) where: Base-Base interactions energy: -326.656 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.000 local terms energy: -157.432581 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 14.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -441.527504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.527504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.318930 (E_RNA) where: Base-Base interactions energy: -310.627 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.775 local terms energy: -149.917278 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -443.746550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.746550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.957204 (E_RNA) where: Base-Base interactions energy: -321.164 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.418 local terms energy: -137.375420 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 15.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -432.852577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.852577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.810394 (E_RNA) where: Base-Base interactions energy: -290.749 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.758 local terms energy: -157.303671 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 15.958 (S_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: 289 Temperature: 1.150000 Total energy: -411.482222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.482222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.662099 (E_RNA) where: Base-Base interactions energy: -291.830 where: short stacking energy: -127.291 Base-Backbone interact. energy: -0.004 local terms energy: -134.828473 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 15.180 (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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -430.420017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.420017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.907942 (E_RNA) where: Base-Base interactions energy: -300.309 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.003 local terms energy: -141.595801 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 11.488 (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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -399.934314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.934314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.750981 (E_RNA) where: Base-Base interactions energy: -287.362 where: short stacking energy: -129.433 Base-Backbone interact. energy: -0.037 local terms energy: -131.351607 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 18.817 (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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -294.630764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.630764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.374157 (E_RNA) where: Base-Base interactions energy: -193.838 where: short stacking energy: -99.376 Base-Backbone interact. energy: 0.444 local terms energy: -116.980144 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 15.743 (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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -360.069242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.069242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.927504 (E_RNA) where: Base-Base interactions energy: -242.239 where: short stacking energy: -107.366 Base-Backbone interact. energy: -0.049 local terms energy: -134.639324 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 16.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -493.168263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.168263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.152910 (E_RNA) where: Base-Base interactions energy: -339.119 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.004 local terms energy: -166.029750 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -481.873703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.873703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.709699 (E_RNA) where: Base-Base interactions energy: -333.968 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.008 local terms energy: -162.734334 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 14.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -461.069161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.069161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.526949 (E_RNA) where: Base-Base interactions energy: -336.938 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.838 local terms energy: -141.751801 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 18.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -426.935132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.935132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.212776 (E_RNA) where: Base-Base interactions energy: -307.371 where: short stacking energy: -131.661 Base-Backbone interact. energy: -0.350 local terms energy: -137.491874 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 18.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -436.689966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.689966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.304205 (E_RNA) where: Base-Base interactions energy: -295.434 where: short stacking energy: -138.514 Base-Backbone interact. energy: -0.003 local terms energy: -154.867283 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 13.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -433.655330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.655330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.337014 (E_RNA) where: Base-Base interactions energy: -303.023 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.023 local terms energy: -146.290886 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 15.682 (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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -422.119527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.119527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.923182 (E_RNA) where: Base-Base interactions energy: -288.166 where: short stacking energy: -130.021 Base-Backbone interact. energy: -0.006 local terms energy: -146.909779 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 12.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -384.925004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.925004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.539837 (E_RNA) where: Base-Base interactions energy: -265.283 where: short stacking energy: -121.391 Base-Backbone interact. energy: 1.870 local terms energy: -137.126378 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 15.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -380.833912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.833912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.422931 (E_RNA) where: Base-Base interactions energy: -258.681 where: short stacking energy: -127.121 Base-Backbone interact. energy: -1.356 local terms energy: -136.386382 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 15.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -292.044657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.044657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.831368 (E_RNA) where: Base-Base interactions energy: -203.071 where: short stacking energy: -98.224 Base-Backbone interact. energy: -2.307 local terms energy: -116.453105 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 29.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -487.606040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.606040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.487678 (E_RNA) where: Base-Base interactions energy: -337.840 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.020 local terms energy: -164.628015 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 14.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -476.805792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.805792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.140225 (E_RNA) where: Base-Base interactions energy: -327.877 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.601 local terms energy: -164.974840 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 16.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -451.674888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.674888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.395765 (E_RNA) where: Base-Base interactions energy: -320.800 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.292 local terms energy: -145.736592 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 14.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -450.733791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.733791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.136069 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.005 local terms energy: -140.098254 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 10.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -436.115835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.115835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.773584 (E_RNA) where: Base-Base interactions energy: -293.447 where: short stacking energy: -138.409 Base-Backbone interact. energy: -0.008 local terms energy: -155.319369 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -451.637123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.637123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.074900 (E_RNA) where: Base-Base interactions energy: -304.429 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.613 local terms energy: -160.033409 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 13.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -399.413580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.413580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.342032 (E_RNA) where: Base-Base interactions energy: -276.326 where: short stacking energy: -123.539 Base-Backbone interact. energy: 0.362 local terms energy: -138.377450 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 14.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -385.229187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.229187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.970600 (E_RNA) where: Base-Base interactions energy: -263.809 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.699 local terms energy: -137.462369 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 16.741 (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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -386.774231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.774231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.706700 (E_RNA) where: Base-Base interactions energy: -270.529 where: short stacking energy: -125.013 Base-Backbone interact. energy: -0.360 local terms energy: -131.817686 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 15.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -256.166987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.166987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.376198 (E_RNA) where: Base-Base interactions energy: -173.767 where: short stacking energy: -79.226 Base-Backbone interact. energy: -0.436 local terms energy: -100.173282 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 18.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -479.589200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.589200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.900099 (E_RNA) where: Base-Base interactions energy: -330.493 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.004 local terms energy: -161.403569 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -481.037228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.037228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.461382 (E_RNA) where: Base-Base interactions energy: -333.577 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.254 local terms energy: -160.630415 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 13.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -453.378932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.378932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.652971 (E_RNA) where: Base-Base interactions energy: -321.083 where: short stacking energy: -137.360 Base-Backbone interact. energy: 0.772 local terms energy: -146.539281 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 12.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -454.859916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.859916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.362421 (E_RNA) where: Base-Base interactions energy: -310.982 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.001 local terms energy: -154.021816 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -456.342718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.342718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.781244 (E_RNA) where: Base-Base interactions energy: -316.606 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.016 local terms energy: -155.159357 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 15.439 (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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -407.606805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.606805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.884249 (E_RNA) where: Base-Base interactions energy: -289.817 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.045 local terms energy: -133.021691 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 15.277 (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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -403.201849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.201849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.944026 (E_RNA) where: Base-Base interactions energy: -286.965 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.315 local terms energy: -134.664540 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 18.742 (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: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -384.052819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.052819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.293723 (E_RNA) where: Base-Base interactions energy: -261.873 where: short stacking energy: -113.706 Base-Backbone interact. energy: -0.006 local terms energy: -139.414951 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 17.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -393.917998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.917998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.993909 (E_RNA) where: Base-Base interactions energy: -267.177 where: short stacking energy: -122.668 Base-Backbone interact. energy: -0.239 local terms energy: -150.577429 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 24.076 (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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -263.728539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.728539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.668762 (E_RNA) where: Base-Base interactions energy: -178.720 where: short stacking energy: -77.986 Base-Backbone interact. energy: 0.196 local terms energy: -108.144247 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 22.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -474.804188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.804188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.649797 (E_RNA) where: Base-Base interactions energy: -331.946 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.017 local terms energy: -155.786650 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 12.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -477.958456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.958456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.336295 (E_RNA) where: Base-Base interactions energy: -340.281 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.008 local terms energy: -151.046745 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 13.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -450.143054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.143054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.576300 (E_RNA) where: Base-Base interactions energy: -328.664 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.792 local terms energy: -138.882103 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 17.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -464.148749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.148749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.931281 (E_RNA) where: Base-Base interactions energy: -327.460 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.040 local terms energy: -150.431043 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 13.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -437.932834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.932834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.076180 (E_RNA) where: Base-Base interactions energy: -304.916 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.296 local terms energy: -147.864392 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 15.143 (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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -420.373120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.373120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.305697 (E_RNA) where: Base-Base interactions energy: -292.543 where: short stacking energy: -125.948 Base-Backbone interact. energy: -1.387 local terms energy: -143.375267 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 16.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -372.273866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.273866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.905771 (E_RNA) where: Base-Base interactions energy: -264.646 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.171 local terms energy: -127.972189 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 19.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -398.803817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.803817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.139445 (E_RNA) where: Base-Base interactions energy: -274.570 where: short stacking energy: -125.645 Base-Backbone interact. energy: 0.101 local terms energy: -139.159303 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 14.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -378.819869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.819869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.194035 (E_RNA) where: Base-Base interactions energy: -269.660 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.615 local terms energy: -125.918151 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 17.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -277.740688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.740688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.646130 (E_RNA) where: Base-Base interactions energy: -182.564 where: short stacking energy: -84.036 Base-Backbone interact. energy: 0.098 local terms energy: -117.180803 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 21.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -483.977874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.977874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.936023 (E_RNA) where: Base-Base interactions energy: -334.944 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.015 local terms energy: -160.977382 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 11.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -469.028412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.028412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.753889 (E_RNA) where: Base-Base interactions energy: -319.121 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.003 local terms energy: -162.630570 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -468.161715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.161715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.005661 (E_RNA) where: Base-Base interactions energy: -319.674 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.292 local terms energy: -160.040259 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -452.941011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.941011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.783252 (E_RNA) where: Base-Base interactions energy: -321.486 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.362 local terms energy: -147.666312 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 13.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -425.698791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.698791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.954715 (E_RNA) where: Base-Base interactions energy: -294.664 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.104 local terms energy: -146.186087 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 15.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -430.039298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.039298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.472887 (E_RNA) where: Base-Base interactions energy: -302.879 where: short stacking energy: -135.589 Base-Backbone interact. energy: -0.009 local terms energy: -141.869578 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 14.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -399.165003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.165003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.178622 (E_RNA) where: Base-Base interactions energy: -279.377 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.163 local terms energy: -133.639234 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 14.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -373.530332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.530332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.534064 (E_RNA) where: Base-Base interactions energy: -248.782 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.356 local terms energy: -137.395378 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 13.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -394.499978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.499978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.657857 (E_RNA) where: Base-Base interactions energy: -273.190 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.761 local terms energy: -139.706724 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 19.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -261.465881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.465881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.131007 (E_RNA) where: Base-Base interactions energy: -184.896 where: short stacking energy: -76.847 Base-Backbone interact. energy: -0.525 local terms energy: -97.709850 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 21.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -475.635434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.635434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.322050 (E_RNA) where: Base-Base interactions energy: -332.697 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.002 local terms energy: -157.623370 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -475.161416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.161416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.364741 (E_RNA) where: Base-Base interactions energy: -328.434 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.282 local terms energy: -158.649367 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 12.203 (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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -462.149090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.149090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.451799 (E_RNA) where: Base-Base interactions energy: -332.909 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.122 local terms energy: -142.421168 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -442.643469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.643469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.791186 (E_RNA) where: Base-Base interactions energy: -321.148 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.584 local terms energy: -140.058922 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 19.148 (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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -430.182892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.182892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.194465 (E_RNA) where: Base-Base interactions energy: -299.366 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.074 local terms energy: -146.332709 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 15.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -416.227969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.227969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.216523 (E_RNA) where: Base-Base interactions energy: -272.010 where: short stacking energy: -129.039 Base-Backbone interact. energy: -0.090 local terms energy: -158.219156 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 13.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -395.250180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.250180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.941292 (E_RNA) where: Base-Base interactions energy: -268.662 where: short stacking energy: -121.092 Base-Backbone interact. energy: -0.265 local terms energy: -142.014457 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 15.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -390.760820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.760820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.909476 (E_RNA) where: Base-Base interactions energy: -284.072 where: short stacking energy: -125.496 Base-Backbone interact. energy: -0.233 local terms energy: -123.604652 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 17.149 (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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -355.123809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.123809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.177913 (E_RNA) where: Base-Base interactions energy: -241.299 where: short stacking energy: -117.910 Base-Backbone interact. energy: -0.127 local terms energy: -128.752527 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 15.054 (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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -272.234313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.234313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.107602 (E_RNA) where: Base-Base interactions energy: -185.614 where: short stacking energy: -80.312 Base-Backbone interact. energy: 0.472 local terms energy: -110.965372 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 23.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -487.278642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.278642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.257996 (E_RNA) where: Base-Base interactions energy: -337.761 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.350 local terms energy: -162.147948 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 12.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -474.560668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.805231 (E_RNA) where: Base-Base interactions energy: -324.697 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.013 local terms energy: -161.095747 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 11.245 (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: 296 Temperature: 1.000000 Total energy: -467.686191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.686191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.328036 (E_RNA) where: Base-Base interactions energy: -328.712 where: short stacking energy: -153.994 Base-Backbone interact. energy: 0.156 local terms energy: -151.772573 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -434.085677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.085677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.454946 (E_RNA) where: Base-Base interactions energy: -299.916 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.239 local terms energy: -151.299499 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 17.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -418.461061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.461061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.484171 (E_RNA) where: Base-Base interactions energy: -297.146 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.005 local terms energy: -135.333381 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 14.023 (S_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: 296 Temperature: 1.150000 Total energy: -432.768343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.768343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.978130 (E_RNA) where: Base-Base interactions energy: -297.500 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.153 local terms energy: -151.324816 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 16.210 (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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -414.752132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.752132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.477614 (E_RNA) where: Base-Base interactions energy: -293.984 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.066 local terms energy: -136.428076 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 15.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -377.907855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.907855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.993707 (E_RNA) where: Base-Base interactions energy: -258.204 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.563 local terms energy: -135.227580 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 16.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -346.838627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.838627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.583643 (E_RNA) where: Base-Base interactions energy: -247.234 where: short stacking energy: -124.992 Base-Backbone interact. energy: 0.710 local terms energy: -120.059451 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 19.745 (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: 296 Temperature: 1.350000 Total energy: -283.062563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.062563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.264210 (E_RNA) where: Base-Base interactions energy: -208.277 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.488 local terms energy: -103.499332 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 29.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -490.645214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.645214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.210314 (E_RNA) where: Base-Base interactions energy: -334.958 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.021 local terms energy: -172.231482 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 16.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -484.651377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.651377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.771619 (E_RNA) where: Base-Base interactions energy: -341.198 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.024 local terms energy: -160.550473 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 17.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -470.559809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.559809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.527582 (E_RNA) where: Base-Base interactions energy: -324.743 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.003 local terms energy: -160.781623 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 14.968 (S_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: 297 Temperature: 1.050000 Total energy: -442.552154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.828277 (E_RNA) where: Base-Base interactions energy: -314.651 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.077 local terms energy: -142.100169 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 14.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -417.136561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.136561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.105152 (E_RNA) where: Base-Base interactions energy: -287.767 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.007 local terms energy: -142.331850 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 12.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -418.704726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.704726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.240439 (E_RNA) where: Base-Base interactions energy: -299.947 where: short stacking energy: -134.990 Base-Backbone interact. energy: -0.178 local terms energy: -136.899274 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 17.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -407.631490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.631490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339400 (E_RNA) where: Base-Base interactions energy: -275.168 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.001 local terms energy: -144.170418 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -369.445784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.445784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.923906 (E_RNA) where: Base-Base interactions energy: -256.365 where: short stacking energy: -116.060 Base-Backbone interact. energy: 0.126 local terms energy: -128.685507 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 15.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -341.693200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.693200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.054315 (E_RNA) where: Base-Base interactions energy: -241.409 where: short stacking energy: -102.932 Base-Backbone interact. energy: -0.313 local terms energy: -118.332379 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 18.361 (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: 297 Temperature: 1.350000 Total energy: -263.533998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.533998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.392221 (E_RNA) where: Base-Base interactions energy: -175.082 where: short stacking energy: -74.973 Base-Backbone interact. energy: -0.368 local terms energy: -112.941972 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 24.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -489.395573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.395573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.035962 (E_RNA) where: Base-Base interactions energy: -337.857 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.043 local terms energy: -165.136551 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 13.640 (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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -488.484898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.625193 (E_RNA) where: Base-Base interactions energy: -338.319 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.008 local terms energy: -165.426260 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 14.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -451.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752924 (E_RNA) where: Base-Base interactions energy: -310.838 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.194 local terms energy: -152.721052 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -439.326544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.326544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.205108 (E_RNA) where: Base-Base interactions energy: -302.823 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.017 local terms energy: -153.365391 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 16.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -416.116686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.116686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.786774 (E_RNA) where: Base-Base interactions energy: -306.188 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.003 local terms energy: -129.764679 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 19.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -402.548049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.548049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.141217 (E_RNA) where: Base-Base interactions energy: -274.416 where: short stacking energy: -136.525 Base-Backbone interact. energy: -0.273 local terms energy: -142.452470 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 14.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -410.289223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.289223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.909678 (E_RNA) where: Base-Base interactions energy: -282.838 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.094 local terms energy: -141.978436 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 14.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -379.896184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.896184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.838355 (E_RNA) where: Base-Base interactions energy: -275.310 where: short stacking energy: -121.208 Base-Backbone interact. energy: 1.911 local terms energy: -127.439348 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 20.942 (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: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -361.961405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.961405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.686670 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -112.380 Base-Backbone interact. energy: -0.235 local terms energy: -142.509417 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 22.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -256.881436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.881436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.035275 (E_RNA) where: Base-Base interactions energy: -171.547 where: short stacking energy: -75.624 Base-Backbone interact. energy: -0.740 local terms energy: -103.748687 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 19.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -490.221408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.221408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.719445 (E_RNA) where: Base-Base interactions energy: -338.679 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.613 local terms energy: -164.426697 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 13.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -480.790835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.790835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980222 (E_RNA) where: Base-Base interactions energy: -334.678 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.209 local terms energy: -161.092908 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 15.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -459.176971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.176971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.353782 (E_RNA) where: Base-Base interactions energy: -318.408 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.823 local terms energy: -155.122353 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 15.177 (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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -457.545625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.545625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.223021 (E_RNA) where: Base-Base interactions energy: -324.425 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.051 local terms energy: -147.746815 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 14.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -428.341960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.341960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.457614 (E_RNA) where: Base-Base interactions energy: -307.203 where: short stacking energy: -130.356 Base-Backbone interact. energy: -0.176 local terms energy: -138.187327 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 16.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -409.226898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.226898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.964800 (E_RNA) where: Base-Base interactions energy: -281.358 where: short stacking energy: -142.881 Base-Backbone interact. energy: -1.415 local terms energy: -141.191246 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 14.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -361.194881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.194881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.114987 (E_RNA) where: Base-Base interactions energy: -236.816 where: short stacking energy: -116.057 Base-Backbone interact. energy: -0.130 local terms energy: -138.331831 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 13.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -370.332811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.332811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.055749 (E_RNA) where: Base-Base interactions energy: -256.019 where: short stacking energy: -115.301 Base-Backbone interact. energy: -0.344 local terms energy: -128.692412 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 14.723 (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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -378.536045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.536045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.626236 (E_RNA) where: Base-Base interactions energy: -255.666 where: short stacking energy: -129.735 Base-Backbone interact. energy: -0.625 local terms energy: -141.334852 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 19.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -242.490581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.490581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.458837 (E_RNA) where: Base-Base interactions energy: -157.943 where: short stacking energy: -66.336 Base-Backbone interact. energy: -0.480 local terms energy: -100.035378 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 15.968 (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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -476.099888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.099888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.760037 (E_RNA) where: Base-Base interactions energy: -340.773 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.299 local terms energy: -147.688888 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 12.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -475.511148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.511148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.671288 (E_RNA) where: Base-Base interactions energy: -332.339 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.062 local terms energy: -156.256026 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 12.160 (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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -458.213225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.213225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.490916 (E_RNA) where: Base-Base interactions energy: -319.982 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.235 local terms energy: -149.274657 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 11.278 (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: 300 Temperature: 1.050000 Total energy: -459.910714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.910714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.518354 (E_RNA) where: Base-Base interactions energy: -317.028 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.171 local terms energy: -157.319641 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 14.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -437.388247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.388247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.198009 (E_RNA) where: Base-Base interactions energy: -293.784 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.002 local terms energy: -155.411898 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 11.810 (S_DIST_RNA) chem. 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: -406.919641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.919641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.800548 (E_RNA) where: Base-Base interactions energy: -275.741 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.852 local terms energy: -141.207013 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 10.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -374.196858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.196858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.278706 (E_RNA) where: Base-Base interactions energy: -254.170 where: short stacking energy: -128.678 Base-Backbone interact. energy: -0.115 local terms energy: -135.099997 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 15.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -399.632598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.632598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.368509 (E_RNA) where: Base-Base interactions energy: -275.094 where: short stacking energy: -128.777 Base-Backbone interact. energy: -0.329 local terms energy: -135.945987 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 11.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -376.185861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.232186 (E_RNA) where: Base-Base interactions energy: -261.253 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.010 local terms energy: -131.968979 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 17.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -259.897842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.897842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.552307 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -101.471 Base-Backbone interact. energy: 1.173 local terms energy: -98.553379 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 25.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -476.543580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.543580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.877295 (E_RNA) where: Base-Base interactions energy: -342.845 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.347 local terms energy: -146.685356 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 13.334 (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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -488.271792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.271792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.940299 (E_RNA) where: Base-Base interactions energy: -322.141 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.001 local terms energy: -179.799065 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 13.669 (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: 301 Temperature: 1.000000 Total energy: -474.043190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.043190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.109487 (E_RNA) where: Base-Base interactions energy: -326.046 where: short stacking energy: -155.897 Base-Backbone interact. energy: 0.154 local terms energy: -161.217477 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 13.066 (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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -446.985667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.985667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.046349 (E_RNA) where: Base-Base interactions energy: -327.812 where: short stacking energy: -146.955 Base-Backbone interact. energy: 0.189 local terms energy: -133.422701 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 14.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -427.815505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.815505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.723827 (E_RNA) where: Base-Base interactions energy: -299.507 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.244 local terms energy: -143.972854 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 15.908 (S_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: 301 Temperature: 1.150000 Total energy: -408.536229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.536229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.607695 (E_RNA) where: Base-Base interactions energy: -268.982 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.036 local terms energy: -153.468352 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 13.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -397.604759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.604759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.159523 (E_RNA) where: Base-Base interactions energy: -277.933 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.111 local terms energy: -136.116008 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 16.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -397.121091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.121091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.115881 (E_RNA) where: Base-Base interactions energy: -275.940 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.042 local terms energy: -129.133753 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 7.995 (S_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: 301 Temperature: 1.300000 Total energy: -372.064675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.064675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.709184 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -125.006 Base-Backbone interact. energy: -0.167 local terms energy: -118.869005 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 17.645 (S_DIST_RNA) chem. 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: -235.346212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.346212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.597056 (E_RNA) where: Base-Base interactions energy: -153.979 where: short stacking energy: -64.869 Base-Backbone interact. energy: -1.211 local terms energy: -105.407452 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 25.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -493.079569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.079569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.986306 (E_RNA) where: Base-Base interactions energy: -335.966 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.002 local terms energy: -171.017688 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 13.907 (S_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: 302 Temperature: 0.950000 Total energy: -468.761312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.761312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.426873 (E_RNA) where: Base-Base interactions energy: -332.600 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.619 local terms energy: -147.208735 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 11.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -469.612838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.612838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.632388 (E_RNA) where: Base-Base interactions energy: -328.359 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.299 local terms energy: -154.973898 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 14.020 (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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -441.167438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.167438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.991291 (E_RNA) where: Base-Base interactions energy: -308.147 where: short stacking energy: -145.819 Base-Backbone interact. energy: 0.582 local terms energy: -149.710813 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 15.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -426.199668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.199668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.861843 (E_RNA) where: Base-Base interactions energy: -293.817 where: short stacking energy: -132.591 Base-Backbone interact. energy: -0.009 local terms energy: -148.035145 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 15.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -415.837477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.837477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.257007 (E_RNA) where: Base-Base interactions energy: -289.983 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.015 local terms energy: -141.574225 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 15.420 (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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -399.724704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.724704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.394626 (E_RNA) where: Base-Base interactions energy: -262.303 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.081 local terms energy: -154.010392 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 16.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -402.257096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.257096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.473391 (E_RNA) where: Base-Base interactions energy: -277.054 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.002 local terms energy: -139.417759 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 14.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -355.715794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.715794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.474952 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -115.450 Base-Backbone interact. energy: -0.341 local terms energy: -127.533730 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 23.759 (S_DIST_RNA) chem. 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: -244.181672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.181672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.559772 (E_RNA) where: Base-Base interactions energy: -171.702 where: short stacking energy: -74.957 Base-Backbone interact. energy: -0.073 local terms energy: -89.784618 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 17.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -476.014727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.014727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.641925 (E_RNA) where: Base-Base interactions energy: -326.570 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.008 local terms energy: -160.063975 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 10.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -476.946934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.946934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.415555 (E_RNA) where: Base-Base interactions energy: -321.934 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.032 local terms energy: -168.449445 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 13.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -439.912860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.912860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.587522 (E_RNA) where: Base-Base interactions energy: -312.740 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.004 local terms energy: -145.843044 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 18.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -431.869925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.869925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529360 (E_RNA) where: Base-Base interactions energy: -297.411 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.215 local terms energy: -157.902951 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 23.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -447.699656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.699656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.220077 (E_RNA) where: Base-Base interactions energy: -308.646 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.017 local terms energy: -154.336027 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 14.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -399.945404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.945404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.215620 (E_RNA) where: Base-Base interactions energy: -270.770 where: short stacking energy: -125.614 Base-Backbone interact. energy: -0.724 local terms energy: -148.008297 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 19.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -397.508984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.508984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.608300 (E_RNA) where: Base-Base interactions energy: -280.373 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.138 local terms energy: -130.096897 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 13.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -365.098939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.098939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.443304 (E_RNA) where: Base-Base interactions energy: -251.708 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.367 local terms energy: -126.368836 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 13.344 (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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -354.927188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.927188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.288719 (E_RNA) where: Base-Base interactions energy: -242.236 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.114 local terms energy: -129.939211 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 17.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -281.754347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.754347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.359730 (E_RNA) where: Base-Base interactions energy: -180.504 where: short stacking energy: -78.075 Base-Backbone interact. energy: -0.452 local terms energy: -115.404418 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 14.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -492.497809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.497809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.900550 (E_RNA) where: Base-Base interactions energy: -331.217 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.001 local terms energy: -171.682904 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 10.403 (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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -470.066856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.066856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.480270 (E_RNA) where: Base-Base interactions energy: -316.764 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.558 local terms energy: -165.157655 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 12.413 (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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -451.797988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.797988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.891528 (E_RNA) where: Base-Base interactions energy: -310.575 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.005 local terms energy: -153.311620 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 12.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -428.529710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.529710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.060123 (E_RNA) where: Base-Base interactions energy: -293.689 where: short stacking energy: -127.247 Base-Backbone interact. energy: -0.010 local terms energy: -152.360506 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 17.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -456.735737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.735737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.598080 (E_RNA) where: Base-Base interactions energy: -317.064 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.088 local terms energy: -156.500857 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 16.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -398.394305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.394305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.296008 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -132.389 Base-Backbone interact. energy: -0.014 local terms energy: -146.459542 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 13.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -407.872200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.872200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.624187 (E_RNA) where: Base-Base interactions energy: -292.912 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.116 local terms energy: -130.596273 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 15.752 (S_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: 304 Temperature: 1.250000 Total energy: -393.629621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.629621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.930500 (E_RNA) where: Base-Base interactions energy: -279.242 where: short stacking energy: -126.006 Base-Backbone interact. energy: -0.682 local terms energy: -129.006711 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 15.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -367.507515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.507515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.712922 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -126.389 Base-Backbone interact. energy: 1.938 local terms energy: -142.474723 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 18.205 (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: 304 Temperature: 1.350000 Total energy: -294.246619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.246619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.041482 (E_RNA) where: Base-Base interactions energy: -222.087 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.376 local terms energy: -93.578330 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 21.795 (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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -479.572919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.572919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.988809 (E_RNA) where: Base-Base interactions energy: -330.735 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.021 local terms energy: -162.232512 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 13.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -469.210991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.210991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.322849 (E_RNA) where: Base-Base interactions energy: -309.132 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.001 local terms energy: -168.189579 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 8.112 (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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -449.287554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.287554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.676668 (E_RNA) where: Base-Base interactions energy: -321.360 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.012 local terms energy: -143.304813 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 15.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -459.039662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.039662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.643296 (E_RNA) where: Base-Base interactions energy: -319.239 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.241 local terms energy: -155.202631 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -419.838819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.838819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.124888 (E_RNA) where: Base-Base interactions energy: -304.572 where: short stacking energy: -139.382 Base-Backbone interact. energy: -0.033 local terms energy: -133.519971 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 18.286 (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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -448.643194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.643194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.087983 (E_RNA) where: Base-Base interactions energy: -317.627 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.017 local terms energy: -143.443728 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 12.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -397.800515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.800515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.722792 (E_RNA) where: Base-Base interactions energy: -270.319 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.088 local terms energy: -141.315508 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 13.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -397.074995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.074995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.723632 (E_RNA) where: Base-Base interactions energy: -277.072 where: short stacking energy: -123.410 Base-Backbone interact. energy: 0.099 local terms energy: -132.750951 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 12.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -382.346251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.346251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.971253 (E_RNA) where: Base-Base interactions energy: -270.883 where: short stacking energy: -118.131 Base-Backbone interact. energy: -0.794 local terms energy: -130.919585 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 19.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -281.583151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.583151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.795999 (E_RNA) where: Base-Base interactions energy: -200.284 where: short stacking energy: -90.748 Base-Backbone interact. energy: -0.675 local terms energy: -104.836777 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 24.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -471.437213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.437213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107543 (E_RNA) where: Base-Base interactions energy: -329.723 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.097 local terms energy: -154.287077 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 12.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -487.766392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.766392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.126601 (E_RNA) where: Base-Base interactions energy: -336.350 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.003 local terms energy: -163.773952 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -461.910725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.910725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.404772 (E_RNA) where: Base-Base interactions energy: -318.936 where: short stacking energy: -145.603 Base-Backbone interact. energy: 0.657 local terms energy: -160.346244 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 16.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -449.572054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.572054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.558530 (E_RNA) where: Base-Base interactions energy: -301.310 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.338 local terms energy: -159.910428 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 11.986 (S_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: 306 Temperature: 1.100000 Total energy: -458.690472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.690472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.477045 (E_RNA) where: Base-Base interactions energy: -314.769 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.294 local terms energy: -155.413808 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 11.787 (S_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: 306 Temperature: 1.150000 Total energy: -422.896383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.896383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.946507 (E_RNA) where: Base-Base interactions energy: -301.188 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.080 local terms energy: -136.678088 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 15.050 (S_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: -427.276601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.276601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.532647 (E_RNA) where: Base-Base interactions energy: -299.959 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.016 local terms energy: -145.557808 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 18.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -370.285276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.285276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.935854 (E_RNA) where: Base-Base interactions energy: -259.036 where: short stacking energy: -124.485 Base-Backbone interact. energy: -0.125 local terms energy: -129.635710 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 17.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -347.550021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.550021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.427628 (E_RNA) where: Base-Base interactions energy: -245.528 where: short stacking energy: -117.331 Base-Backbone interact. energy: 0.211 local terms energy: -118.110591 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 15.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -251.187989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.187989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.991315 (E_RNA) where: Base-Base interactions energy: -168.407 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.398 local terms energy: -110.802809 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 26.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -485.800865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.800865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.170100 (E_RNA) where: Base-Base interactions energy: -327.212 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.002 local terms energy: -174.956475 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 16.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -468.172922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.172922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.158041 (E_RNA) where: Base-Base interactions energy: -330.776 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.043 local terms energy: -149.339398 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -433.519902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.519902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.095362 (E_RNA) where: Base-Base interactions energy: -292.440 where: short stacking energy: -135.051 Base-Backbone interact. energy: -0.197 local terms energy: -160.457715 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 19.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -463.417527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.417527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.864370 (E_RNA) where: Base-Base interactions energy: -323.956 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.002 local terms energy: -153.906710 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 14.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -433.684924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.684924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.354887 (E_RNA) where: Base-Base interactions energy: -304.799 where: short stacking energy: -133.628 Base-Backbone interact. energy: -0.006 local terms energy: -146.549690 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 17.670 (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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -417.506239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.506239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.325911 (E_RNA) where: Base-Base interactions energy: -300.792 where: short stacking energy: -147.347 Base-Backbone interact. energy: -0.119 local terms energy: -127.414281 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 10.820 (S_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: 307 Temperature: 1.200000 Total energy: -399.817030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.817030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.744520 (E_RNA) where: Base-Base interactions energy: -279.270 where: short stacking energy: -125.935 Base-Backbone interact. energy: -0.507 local terms energy: -136.967405 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 16.927 (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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -335.799873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.799873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.903653 (E_RNA) where: Base-Base interactions energy: -235.473 where: short stacking energy: -100.561 Base-Backbone interact. energy: 2.689 local terms energy: -119.119711 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 16.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -368.412445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.412445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.172278 (E_RNA) where: Base-Base interactions energy: -267.342 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.011 local terms energy: -124.819471 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 23.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -239.138455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.138455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.251420 (E_RNA) where: Base-Base interactions energy: -179.640 where: short stacking energy: -78.144 Base-Backbone interact. energy: -0.367 local terms energy: -94.244626 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 35.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -486.270192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.270192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.714163 (E_RNA) where: Base-Base interactions energy: -335.765 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.238 local terms energy: -163.711628 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 13.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -465.211589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.211589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.751129 (E_RNA) where: Base-Base interactions energy: -321.792 where: short stacking energy: -141.641 Base-Backbone interact. energy: -0.002 local terms energy: -159.957752 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 16.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -448.197261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.197261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.605433 (E_RNA) where: Base-Base interactions energy: -316.601 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.025 local terms energy: -146.978760 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 15.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -409.798059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.798059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.249429 (E_RNA) where: Base-Base interactions energy: -288.648 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.016 local terms energy: -137.730504 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 16.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -444.198726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.198726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.562940 (E_RNA) where: Base-Base interactions energy: -310.993 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.026 local terms energy: -147.544135 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 14.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -442.191497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.191497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.436197 (E_RNA) where: Base-Base interactions energy: -303.479 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.025 local terms energy: -150.931987 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 12.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -407.079206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.079206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.138005 (E_RNA) where: Base-Base interactions energy: -278.218 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.042 local terms energy: -145.877823 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 17.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -365.492960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.492960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.843039 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.396 local terms energy: -126.922898 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 16.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -381.475304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.475304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.724712 (E_RNA) where: Base-Base interactions energy: -257.369 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.001 local terms energy: -136.355435 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 12.249 (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: 308 Temperature: 1.350000 Total energy: -228.953459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.953459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.300958 (E_RNA) where: Base-Base interactions energy: -150.580 where: short stacking energy: -67.542 Base-Backbone interact. energy: -0.641 local terms energy: -99.080153 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 21.347 (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: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -495.044973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.044973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.002382 (E_RNA) where: Base-Base interactions energy: -343.469 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.065 local terms energy: -165.468360 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 13.957 (S_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: 309 Temperature: 0.950000 Total energy: -468.383706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.383706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.495936 (E_RNA) where: Base-Base interactions energy: -323.438 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.000 local terms energy: -158.057039 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 13.112 (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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -461.353556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.353556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.529467 (E_RNA) where: Base-Base interactions energy: -325.772 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.133 local terms energy: -154.624020 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 19.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -447.378529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.378529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.841960 (E_RNA) where: Base-Base interactions energy: -300.578 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.017 local terms energy: -161.247392 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 14.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -436.232531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.232531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.054629 (E_RNA) where: Base-Base interactions energy: -302.125 where: short stacking energy: -147.193 Base-Backbone interact. energy: -0.023 local terms energy: -152.007638 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 16.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -440.171702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.171702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.068415 (E_RNA) where: Base-Base interactions energy: -305.713 where: short stacking energy: -130.118 Base-Backbone interact. energy: -0.009 local terms energy: -150.346413 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 15.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -424.542742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.542742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.438080 (E_RNA) where: Base-Base interactions energy: -302.985 where: short stacking energy: -137.557 Base-Backbone interact. energy: 1.135 local terms energy: -138.587935 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 15.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -401.687557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.687557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.956225 (E_RNA) where: Base-Base interactions energy: -287.264 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.013 local terms energy: -129.679104 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 15.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -391.010619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.010619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.142093 (E_RNA) where: Base-Base interactions energy: -260.648 where: short stacking energy: -124.866 Base-Backbone interact. energy: -0.449 local terms energy: -148.044625 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 18.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -234.667405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.667405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.317269 (E_RNA) where: Base-Base interactions energy: -167.774 where: short stacking energy: -69.947 Base-Backbone interact. energy: -1.757 local terms energy: -99.502359 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 26.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -481.310253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.310253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.922773 (E_RNA) where: Base-Base interactions energy: -328.472 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.136 local terms energy: -165.314309 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 12.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -470.944629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.944629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.445129 (E_RNA) where: Base-Base interactions energy: -316.866 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.001 local terms energy: -170.578359 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.785 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -453.321007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.321007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.951638 (E_RNA) where: Base-Base interactions energy: -319.717 where: short stacking energy: -144.876 Base-Backbone interact. energy: 2.461 local terms energy: -150.695013 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 14.631 (S_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: 310 Temperature: 1.050000 Total energy: -448.947879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.075921 (E_RNA) where: Base-Base interactions energy: -313.995 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.009 local terms energy: -148.526543 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 13.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -433.484923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.484923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.470383 (E_RNA) where: Base-Base interactions energy: -310.062 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.004 local terms energy: -139.403845 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 15.985 (S_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: 310 Temperature: 1.150000 Total energy: -439.627285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.627285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.884193 (E_RNA) where: Base-Base interactions energy: -307.571 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.254 local terms energy: -148.059711 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 16.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -428.469309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.469309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.089019 (E_RNA) where: Base-Base interactions energy: -299.648 where: short stacking energy: -142.695 Base-Backbone interact. energy: -0.274 local terms energy: -144.167188 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 15.620 (S_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: 310 Temperature: 1.250000 Total energy: -377.591972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.591972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.616523 (E_RNA) where: Base-Base interactions energy: -269.850 where: short stacking energy: -122.216 Base-Backbone interact. energy: 0.728 local terms energy: -126.494643 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 18.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -372.068237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.068237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.232650 (E_RNA) where: Base-Base interactions energy: -270.848 where: short stacking energy: -115.810 Base-Backbone interact. energy: 1.456 local terms energy: -124.839837 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 22.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -246.933000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.933000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.323272 (E_RNA) where: Base-Base interactions energy: -182.208 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.140 local terms energy: -88.148850 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 22.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -482.812282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.812282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.758565 (E_RNA) where: Base-Base interactions energy: -338.118 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.098 local terms energy: -160.542904 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 15.946 (S_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: 311 Temperature: 0.950000 Total energy: -452.469970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.469970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.378660 (E_RNA) where: Base-Base interactions energy: -311.958 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.055 local terms energy: -153.366016 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 12.909 (S_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: 311 Temperature: 1.000000 Total energy: -464.159130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.159130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.112233 (E_RNA) where: Base-Base interactions energy: -323.699 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.062 local terms energy: -154.350726 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 13.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -444.489824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.489824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.423670 (E_RNA) where: Base-Base interactions energy: -305.378 where: short stacking energy: -136.099 Base-Backbone interact. energy: 1.406 local terms energy: -157.451463 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 16.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -432.751971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.751971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.406050 (E_RNA) where: Base-Base interactions energy: -308.186 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.323 local terms energy: -139.896822 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 15.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -427.177398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.177398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.140048 (E_RNA) where: Base-Base interactions energy: -291.397 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.021 local terms energy: -150.721926 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 14.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -430.596137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.596137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.990667 (E_RNA) where: Base-Base interactions energy: -301.497 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.067 local terms energy: -143.426742 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 14.395 (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: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -386.272238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.272238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.956662 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.027 local terms energy: -137.016309 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 15.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -386.977825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.977825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.114122 (E_RNA) where: Base-Base interactions energy: -272.908 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.654 local terms energy: -133.552055 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 20.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -226.981969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.981969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.361455 (E_RNA) where: Base-Base interactions energy: -145.234 where: short stacking energy: -58.909 Base-Backbone interact. energy: -0.269 local terms energy: -107.857655 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 26.379 (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: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -471.120577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.120577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.432023 (E_RNA) where: Base-Base interactions energy: -332.224 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.097 local terms energy: -156.111372 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 17.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -470.242744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.242744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.959268 (E_RNA) where: Base-Base interactions energy: -320.346 where: short stacking energy: -149.225 Base-Backbone interact. energy: -0.009 local terms energy: -165.604740 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 15.717 (S_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: 312 Temperature: 1.000000 Total energy: -454.024492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.024492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.768352 (E_RNA) where: Base-Base interactions energy: -328.785 where: short stacking energy: -142.718 Base-Backbone interact. energy: 1.429 local terms energy: -145.412479 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 18.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -465.894321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.894321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.995050 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.241 local terms energy: -162.499557 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 15.101 (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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -414.380336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.380336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.667352 (E_RNA) where: Base-Base interactions energy: -292.364 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.073 local terms energy: -134.230226 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 12.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -432.970079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.970079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.973622 (E_RNA) where: Base-Base interactions energy: -300.488 where: short stacking energy: -138.551 Base-Backbone interact. energy: -0.054 local terms energy: -148.431623 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 16.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -416.312901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.312901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.344866 (E_RNA) where: Base-Base interactions energy: -303.086 where: short stacking energy: -126.928 Base-Backbone interact. energy: -0.321 local terms energy: -131.938731 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 19.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -376.185848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.288832 (E_RNA) where: Base-Base interactions energy: -273.634 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.038 local terms energy: -115.616993 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 13.103 (S_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: 312 Temperature: 1.300000 Total energy: -337.238381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.238381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.265768 (E_RNA) where: Base-Base interactions energy: -233.612 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.060 local terms energy: -121.607305 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 18.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -210.252078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.252078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.322612 (E_RNA) where: Base-Base interactions energy: -137.126 where: short stacking energy: -59.771 Base-Backbone interact. energy: -0.318 local terms energy: -98.878945 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 26.071 (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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -472.939429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.939429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.766717 (E_RNA) where: Base-Base interactions energy: -315.336 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.067 local terms energy: -171.363952 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 13.827 (S_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: 313 Temperature: 0.950000 Total energy: -468.116712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.116712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.064968 (E_RNA) where: Base-Base interactions energy: -337.973 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.189 local terms energy: -147.903139 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 17.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -463.858064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.858064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.811518 (E_RNA) where: Base-Base interactions energy: -324.210 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.001 local terms energy: -153.600446 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 13.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -449.962306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.962306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.629787 (E_RNA) where: Base-Base interactions energy: -315.295 where: short stacking energy: -139.536 Base-Backbone interact. energy: -0.798 local terms energy: -152.537380 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 18.667 (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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -403.197228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.197228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.415027 (E_RNA) where: Base-Base interactions energy: -268.010 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.162 local terms energy: -153.243081 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 18.218 (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: 313 Temperature: 1.150000 Total energy: -409.034075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.034075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.905252 (E_RNA) where: Base-Base interactions energy: -289.681 where: short stacking energy: -127.862 Base-Backbone interact. energy: -0.379 local terms energy: -133.844882 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 14.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -402.246924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.246924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.218986 (E_RNA) where: Base-Base interactions energy: -284.047 where: short stacking energy: -132.404 Base-Backbone interact. energy: -0.061 local terms energy: -130.110581 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 11.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -419.076002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.076002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.604814 (E_RNA) where: Base-Base interactions energy: -281.854 where: short stacking energy: -129.640 Base-Backbone interact. energy: -0.349 local terms energy: -155.135192 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 17.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -367.200839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.200839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.846476 (E_RNA) where: Base-Base interactions energy: -249.310 where: short stacking energy: -109.311 Base-Backbone interact. energy: -1.345 local terms energy: -131.191350 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 14.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -211.154164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.154164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.014154 (E_RNA) where: Base-Base interactions energy: -144.540 where: short stacking energy: -69.531 Base-Backbone interact. energy: -0.437 local terms energy: -104.681959 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 37.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -484.855162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.855162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.748711 (E_RNA) where: Base-Base interactions energy: -329.231 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.076 local terms energy: -167.442255 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 11.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -469.533981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.533981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.863860 (E_RNA) where: Base-Base interactions energy: -311.800 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.026 local terms energy: -170.038496 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 12.330 (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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -463.818111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.818111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.454332 (E_RNA) where: Base-Base interactions energy: -315.119 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.013 local terms energy: -163.322442 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 14.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -435.796920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.796920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.284498 (E_RNA) where: Base-Base interactions energy: -308.723 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.011 local terms energy: -140.550317 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 13.488 (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: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -425.647090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.647090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.415343 (E_RNA) where: Base-Base interactions energy: -303.535 where: short stacking energy: -135.485 Base-Backbone interact. energy: -0.190 local terms energy: -138.690661 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 16.768 (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: 314 Temperature: 1.150000 Total energy: -416.349610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.349610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.759297 (E_RNA) where: Base-Base interactions energy: -298.919 where: short stacking energy: -133.690 Base-Backbone interact. energy: -0.358 local terms energy: -135.970024 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 18.410 (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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -391.380314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.380314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.339507 (E_RNA) where: Base-Base interactions energy: -281.921 where: short stacking energy: -129.645 Base-Backbone interact. energy: -0.073 local terms energy: -127.991220 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 15.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.646 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -360.573942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.573942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.621163 (E_RNA) where: Base-Base interactions energy: -246.940 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.330 local terms energy: -127.350911 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 14.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -375.568442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.568442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.175276 (E_RNA) where: Base-Base interactions energy: -257.789 where: short stacking energy: -125.909 Base-Backbone interact. energy: 1.172 local terms energy: -135.557712 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 16.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -187.391377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.391377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.664274 (E_RNA) where: Base-Base interactions energy: -132.666 where: short stacking energy: -55.498 Base-Backbone interact. energy: -0.466 local terms energy: -82.053686 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 27.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -482.180874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.180874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.237122 (E_RNA) where: Base-Base interactions energy: -331.678 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.009 local terms energy: -164.795578 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 14.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -474.474480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.474480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.959075 (E_RNA) where: Base-Base interactions energy: -334.925 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.127 local terms energy: -155.907092 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 16.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -471.190768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.190768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.836996 (E_RNA) where: Base-Base interactions energy: -321.435 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.004 local terms energy: -161.398251 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 11.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -433.503318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.503318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.529164 (E_RNA) where: Base-Base interactions energy: -314.992 where: short stacking energy: -140.020 Base-Backbone interact. energy: -0.352 local terms energy: -135.184935 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 17.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -440.748561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.748561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.448443 (E_RNA) where: Base-Base interactions energy: -319.542 where: short stacking energy: -136.242 Base-Backbone interact. energy: -0.055 local terms energy: -135.851607 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 14.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -417.896488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.896488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.240931 (E_RNA) where: Base-Base interactions energy: -293.813 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.002 local terms energy: -138.038651 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 12.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -416.479992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.479992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.839675 (E_RNA) where: Base-Base interactions energy: -298.282 where: short stacking energy: -127.527 Base-Backbone interact. energy: -0.292 local terms energy: -136.266131 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 18.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -395.441801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.441801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.638372 (E_RNA) where: Base-Base interactions energy: -288.337 where: short stacking energy: -122.624 Base-Backbone interact. energy: -0.104 local terms energy: -125.197267 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 18.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -360.524245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.524245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.300092 (E_RNA) where: Base-Base interactions energy: -258.631 where: short stacking energy: -120.111 Base-Backbone interact. energy: -0.107 local terms energy: -121.562705 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -161.925130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.925130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.509841 (E_RNA) where: Base-Base interactions energy: -91.089 where: short stacking energy: -42.630 Base-Backbone interact. energy: -0.474 local terms energy: -104.091511 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: 31.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -487.455309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.455309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.552301 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -151.269 Base-Backbone interact. energy: 1.243 local terms energy: -164.461614 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 13.097 (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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -481.402211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.402211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.597370 (E_RNA) where: Base-Base interactions energy: -334.517 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.005 local terms energy: -162.138407 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 14.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -470.371032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.371032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.916579 (E_RNA) where: Base-Base interactions energy: -329.199 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.004 local terms energy: -156.713605 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 15.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -452.912471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.912471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.973993 (E_RNA) where: Base-Base interactions energy: -314.031 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.080 local terms energy: -151.863433 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 13.062 (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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -446.971054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.971054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.072388 (E_RNA) where: Base-Base interactions energy: -295.495 where: short stacking energy: -138.062 Base-Backbone interact. energy: 1.862 local terms energy: -165.439313 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 12.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -393.737048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.737048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.818074 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.117 local terms energy: -148.048097 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 12.081 (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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -431.070987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.070987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.515550 (E_RNA) where: Base-Base interactions energy: -309.083 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.109 local terms energy: -139.730533 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 17.445 (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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -370.056665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.056665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.946520 (E_RNA) where: Base-Base interactions energy: -268.224 where: short stacking energy: -125.639 Base-Backbone interact. energy: -2.196 local terms energy: -123.588899 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 22.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -357.288345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.288345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.314935 (E_RNA) where: Base-Base interactions energy: -269.130 where: short stacking energy: -110.808 Base-Backbone interact. energy: -0.180 local terms energy: -108.004459 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 20.027 (S_DIST_RNA) chem. 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: -153.786015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.786015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.344965 (E_RNA) where: Base-Base interactions energy: -99.718 where: short stacking energy: -54.414 Base-Backbone interact. energy: -2.064 local terms energy: -82.562647 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 30.559 (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: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -486.913412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.913412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.563212 (E_RNA) where: Base-Base interactions energy: -339.227 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.115 local terms energy: -162.221646 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 14.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -470.896516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.896516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.503891 (E_RNA) where: Base-Base interactions energy: -321.477 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.112 local terms energy: -162.196353 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 12.607 (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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -463.031769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.031769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.405673 (E_RNA) where: Base-Base interactions energy: -326.683 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.002 local terms energy: -147.721314 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 11.374 (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: 317 Temperature: 1.050000 Total energy: -459.623126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.623126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.082413 (E_RNA) where: Base-Base interactions energy: -330.373 where: short stacking energy: -149.327 Base-Backbone interact. energy: -0.105 local terms energy: -141.605326 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 12.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -457.231251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.231251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.128016 (E_RNA) where: Base-Base interactions energy: -312.153 where: short stacking energy: -152.932 Base-Backbone interact. energy: 0.217 local terms energy: -163.192148 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 17.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -430.726730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.726730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.675179 (E_RNA) where: Base-Base interactions energy: -298.568 where: short stacking energy: -135.681 Base-Backbone interact. energy: -0.111 local terms energy: -148.996064 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 16.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -402.982243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.982243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.714247 (E_RNA) where: Base-Base interactions energy: -278.307 where: short stacking energy: -132.180 Base-Backbone interact. energy: -0.235 local terms energy: -140.172343 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 15.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -401.055210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.055210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.104846 (E_RNA) where: Base-Base interactions energy: -283.676 where: short stacking energy: -128.940 Base-Backbone interact. energy: 1.291 local terms energy: -140.388386 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 21.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -361.901793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.901793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.144658 (E_RNA) where: Base-Base interactions energy: -251.418 where: short stacking energy: -131.363 Base-Backbone interact. energy: -0.168 local terms energy: -127.558356 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 17.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -209.142638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.142638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.899478 (E_RNA) where: Base-Base interactions energy: -135.666 where: short stacking energy: -66.797 Base-Backbone interact. energy: -1.220 local terms energy: -105.496811 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 32.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -492.438653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.438653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.349519 (E_RNA) where: Base-Base interactions energy: -335.027 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.101 local terms energy: -170.221632 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 12.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -476.949442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.949442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.313014 (E_RNA) where: Base-Base interactions energy: -334.993 where: short stacking energy: -151.651 Base-Backbone interact. energy: 0.392 local terms energy: -158.711666 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 16.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -465.396983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.396983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.247647 (E_RNA) where: Base-Base interactions energy: -323.300 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.003 local terms energy: -154.944462 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 12.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -452.572032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.572032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.133208 (E_RNA) where: Base-Base interactions energy: -314.267 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.065 local terms energy: -152.801390 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 14.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -436.262291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.262291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.086469 (E_RNA) where: Base-Base interactions energy: -310.543 where: short stacking energy: -139.180 Base-Backbone interact. energy: -0.310 local terms energy: -142.027746 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 15.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -434.868312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.868312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.540594 (E_RNA) where: Base-Base interactions energy: -293.416 where: short stacking energy: -131.327 Base-Backbone interact. energy: 1.159 local terms energy: -155.284004 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 12.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -404.657932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.657932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.238631 (E_RNA) where: Base-Base interactions energy: -280.245 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.049 local terms energy: -138.944669 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 14.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -356.182430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.182430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.080775 (E_RNA) where: Base-Base interactions energy: -248.515 where: short stacking energy: -119.598 Base-Backbone interact. energy: 0.338 local terms energy: -127.903615 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 19.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -359.227361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.227361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.032459 (E_RNA) where: Base-Base interactions energy: -239.149 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.058 local terms energy: -134.825851 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 14.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -202.873569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.873569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.794974 (E_RNA) where: Base-Base interactions energy: -132.092 where: short stacking energy: -57.461 Base-Backbone interact. energy: 0.068 local terms energy: -106.364644 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 34.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -491.195487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.195487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.804443 (E_RNA) where: Base-Base interactions energy: -349.824 where: short stacking energy: -149.273 Base-Backbone interact. energy: 0.339 local terms energy: -158.319375 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 16.609 (S_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: 319 Temperature: 0.950000 Total energy: -475.483391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.483391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.257782 (E_RNA) where: Base-Base interactions energy: -336.980 where: short stacking energy: -146.502 Base-Backbone interact. energy: 0.001 local terms energy: -159.278848 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 20.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -465.640983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.640983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.724969 (E_RNA) where: Base-Base interactions energy: -326.143 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.355326 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 13.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -460.660734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.660734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.225884 (E_RNA) where: Base-Base interactions energy: -326.436 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.152 local terms energy: -150.637986 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 16.565 (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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -432.083614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.083614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.215638 (E_RNA) where: Base-Base interactions energy: -304.781 where: short stacking energy: -137.507 Base-Backbone interact. energy: -0.113 local terms energy: -141.322207 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 14.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -435.473837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.473837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.306869 (E_RNA) where: Base-Base interactions energy: -307.257 where: short stacking energy: -143.925 Base-Backbone interact. energy: -0.091 local terms energy: -139.958470 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 11.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -379.592688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.592688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.130177 (E_RNA) where: Base-Base interactions energy: -267.513 where: short stacking energy: -117.008 Base-Backbone interact. energy: 0.080 local terms energy: -126.858681 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 14.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -365.647724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.647724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.822311 (E_RNA) where: Base-Base interactions energy: -247.010 where: short stacking energy: -116.078 Base-Backbone interact. energy: -0.214 local terms energy: -135.598639 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 17.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -340.264707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.264707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.379887 (E_RNA) where: Base-Base interactions energy: -243.786 where: short stacking energy: -118.617 Base-Backbone interact. energy: -0.045 local terms energy: -118.824532 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 22.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -239.049555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.049555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.328723 (E_RNA) where: Base-Base interactions energy: -175.341 where: short stacking energy: -70.256 Base-Backbone interact. energy: -0.233 local terms energy: -95.754343 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 32.279 (S_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: 320 Temperature: 0.900000 Total energy: -479.404648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.404648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.879197 (E_RNA) where: Base-Base interactions energy: -335.025 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.123 local terms energy: -160.730850 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 16.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -480.892932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167380 (E_RNA) where: Base-Base interactions energy: -336.642 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.009 local terms energy: -160.511109 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 15.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -463.151397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.151397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.957212 (E_RNA) where: Base-Base interactions energy: -321.895 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.031 local terms energy: -156.031186 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 14.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -448.369336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.369336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.225879 (E_RNA) where: Base-Base interactions energy: -309.335 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.009 local terms energy: -151.882066 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -439.776269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.776269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.601442 (E_RNA) where: Base-Base interactions energy: -316.893 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.156 local terms energy: -139.552412 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 16.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -448.587744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.587744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.114721 (E_RNA) where: Base-Base interactions energy: -309.784 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.131 local terms energy: -152.052034 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 12.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -414.541645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.541645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.033076 (E_RNA) where: Base-Base interactions energy: -286.596 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.066 local terms energy: -143.371730 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 15.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -403.933387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.933387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.451731 (E_RNA) where: Base-Base interactions energy: -288.898 where: short stacking energy: -121.041 Base-Backbone interact. energy: 2.410 local terms energy: -129.963557 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 12.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -322.652119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.652119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.970295 (E_RNA) where: Base-Base interactions energy: -218.298 where: short stacking energy: -98.047 Base-Backbone interact. energy: -1.225 local terms energy: -117.447926 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 14.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -261.046342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.046342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.147239 (E_RNA) where: Base-Base interactions energy: -188.379 where: short stacking energy: -88.889 Base-Backbone interact. energy: -0.448 local terms energy: -99.320610 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 27.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -488.518561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.518561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.312321 (E_RNA) where: Base-Base interactions energy: -333.176 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.045 local terms energy: -169.091624 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 13.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -473.997071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.997071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.791161 (E_RNA) where: Base-Base interactions energy: -327.690 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.160 local terms energy: -160.940765 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 14.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -458.937993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.937993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.920551 (E_RNA) where: Base-Base interactions energy: -328.794 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.038 local terms energy: -145.088155 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 14.983 (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: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -465.221632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.221632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.953562 (E_RNA) where: Base-Base interactions energy: -321.152 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.015 local terms energy: -159.786298 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 15.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -441.043644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.043644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.873826 (E_RNA) where: Base-Base interactions energy: -297.714 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.003 local terms energy: -155.156324 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 11.830 (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: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -417.905009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.905009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.193433 (E_RNA) where: Base-Base interactions energy: -295.572 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.647 local terms energy: -134.974019 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 13.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -392.522460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.522460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.658481 (E_RNA) where: Base-Base interactions energy: -285.520 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.138 local terms energy: -123.001107 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 16.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -408.316252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.316252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.875911 (E_RNA) where: Base-Base interactions energy: -286.504 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.278 local terms energy: -136.093558 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 14.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -340.981715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.981715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.305850 (E_RNA) where: Base-Base interactions energy: -235.737 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.174 local terms energy: -125.395095 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 20.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -252.914148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.914148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.755305 (E_RNA) where: Base-Base interactions energy: -176.343 where: short stacking energy: -75.916 Base-Backbone interact. energy: 0.360 local terms energy: -103.771584 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 26.841 (S_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: 322 Temperature: 0.900000 Total energy: -485.182665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.182665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076973 (E_RNA) where: Base-Base interactions energy: -338.262 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.075 local terms energy: -163.740005 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 16.894 (S_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: 322 Temperature: 0.950000 Total energy: -474.725237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.725237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.396490 (E_RNA) where: Base-Base interactions energy: -326.186 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.006 local terms energy: -166.203989 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 17.671 (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: 322 Temperature: 1.000000 Total energy: -453.946527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.946527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.534785 (E_RNA) where: Base-Base interactions energy: -308.582 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.033 local terms energy: -163.919891 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 18.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -456.769200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.769200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.083426 (E_RNA) where: Base-Base interactions energy: -322.374 where: short stacking energy: -138.067 Base-Backbone interact. energy: 0.273 local terms energy: -150.982614 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 16.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -426.604885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.604885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.976115 (E_RNA) where: Base-Base interactions energy: -291.997 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.376 local terms energy: -144.759672 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 10.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -417.905112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.905112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.789556 (E_RNA) where: Base-Base interactions energy: -284.723 where: short stacking energy: -134.954 Base-Backbone interact. energy: -0.037 local terms energy: -148.030117 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 14.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -391.596134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.596134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.998360 (E_RNA) where: Base-Base interactions energy: -277.462 where: short stacking energy: -115.307 Base-Backbone interact. energy: -0.607 local terms energy: -132.929422 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 19.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -402.403893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.403893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.130503 (E_RNA) where: Base-Base interactions energy: -282.196 where: short stacking energy: -102.816 Base-Backbone interact. energy: -0.166 local terms energy: -135.768414 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 15.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -334.868025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.868025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.626449 (E_RNA) where: Base-Base interactions energy: -216.351 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.567 local terms energy: -139.708510 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 21.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -264.385500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.385500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.036172 (E_RNA) where: Base-Base interactions energy: -189.115 where: short stacking energy: -85.060 Base-Backbone interact. energy: -0.661 local terms energy: -101.260176 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 26.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -484.774220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.165040 (E_RNA) where: Base-Base interactions energy: -343.823 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.103 local terms energy: -157.239297 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 16.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -476.961233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.961233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.567999 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.006 local terms energy: -148.030171 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 14.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -456.749324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.749324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.826250 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -145.891 Base-Backbone interact. energy: -0.006 local terms energy: -160.153655 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 19.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -445.081921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.081921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.273569 (E_RNA) where: Base-Base interactions energy: -302.095 where: short stacking energy: -138.727 Base-Backbone interact. energy: 0.581 local terms energy: -157.331023 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 13.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -427.159896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.159896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.085621 (E_RNA) where: Base-Base interactions energy: -295.419 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.621 local terms energy: -149.044967 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 17.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -414.672105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.672105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.582892 (E_RNA) where: Base-Base interactions energy: -290.916 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.684 local terms energy: -136.983045 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 13.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -409.014991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.014991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.212527 (E_RNA) where: Base-Base interactions energy: -289.678 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.005 local terms energy: -136.176883 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 14.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -413.702398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.702398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.414164 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -125.367 Base-Backbone interact. energy: -0.589 local terms energy: -142.235818 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 17.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -339.633617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.633617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.883028 (E_RNA) where: Base-Base interactions energy: -240.424 where: short stacking energy: -109.979 Base-Backbone interact. energy: -0.418 local terms energy: -119.041464 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 20.249 (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: 323 Temperature: 1.350000 Total energy: -245.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.431292 (E_RNA) where: Base-Base interactions energy: -176.601 where: short stacking energy: -78.319 Base-Backbone interact. energy: -1.173 local terms energy: -95.657549 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 27.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -484.350580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.350580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954845 (E_RNA) where: Base-Base interactions energy: -335.512 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.589 local terms energy: -166.853708 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 18.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -459.116870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.116870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.706396 (E_RNA) where: Base-Base interactions energy: -321.959 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.003 local terms energy: -149.744970 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 12.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -471.667625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.667625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.683279 (E_RNA) where: Base-Base interactions energy: -309.596 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.051 local terms energy: -173.035813 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 11.016 (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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -447.393684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.393684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.287462 (E_RNA) where: Base-Base interactions energy: -304.072 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.278 local terms energy: -155.937768 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 12.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -445.174043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.174043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.952135 (E_RNA) where: Base-Base interactions energy: -310.700 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.068 local terms energy: -148.184555 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 13.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -419.029613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.029613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.332564 (E_RNA) where: Base-Base interactions energy: -288.790 where: short stacking energy: -127.873 Base-Backbone interact. energy: -0.042 local terms energy: -145.500921 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 15.303 (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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -404.477542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.477542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.523831 (E_RNA) where: Base-Base interactions energy: -281.445 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.597 local terms energy: -137.482133 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 15.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -360.481302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.481302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.528283 (E_RNA) where: Base-Base interactions energy: -251.554 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.535 local terms energy: -127.439106 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 19.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -364.793312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.793312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.302329 (E_RNA) where: Base-Base interactions energy: -269.884 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.240 local terms energy: -115.545524 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 20.509 (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: 324 Temperature: 1.350000 Total energy: -264.130396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.130396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.665874 (E_RNA) where: Base-Base interactions energy: -173.664 where: short stacking energy: -80.095 Base-Backbone interact. energy: -0.163 local terms energy: -114.838096 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 24.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -483.904771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.904771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.836542 (E_RNA) where: Base-Base interactions energy: -333.596 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.001 local terms energy: -166.239089 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 15.932 (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: 325 Temperature: 0.950000 Total energy: -464.836023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.836023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.884921 (E_RNA) where: Base-Base interactions energy: -312.425 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.027 local terms energy: -167.433447 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 15.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -465.979474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.979474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.380971 (E_RNA) where: Base-Base interactions energy: -322.109 where: short stacking energy: -144.272 Base-Backbone interact. energy: 1.515 local terms energy: -159.786569 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 14.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -435.877649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.877649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.318595 (E_RNA) where: Base-Base interactions energy: -304.339 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.013 local terms energy: -143.969975 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 12.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -451.992415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.992415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.970711 (E_RNA) where: Base-Base interactions energy: -326.328 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.148 local terms energy: -143.494496 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 17.978 (S_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: 325 Temperature: 1.150000 Total energy: -432.208773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.208773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.432836 (E_RNA) where: Base-Base interactions energy: -306.625 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.025 local terms energy: -143.479961 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 17.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -393.969928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.969928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.423667 (E_RNA) where: Base-Base interactions energy: -276.418 where: short stacking energy: -131.389 Base-Backbone interact. energy: -0.074 local terms energy: -134.624826 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 15.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -351.764848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.764848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.492133 (E_RNA) where: Base-Base interactions energy: -240.229 where: short stacking energy: -100.562 Base-Backbone interact. energy: -0.062 local terms energy: -132.222610 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 17.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -353.122752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.122752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.736802 (E_RNA) where: Base-Base interactions energy: -251.656 where: short stacking energy: -120.747 Base-Backbone interact. energy: 0.146 local terms energy: -122.637625 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 18.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -264.487392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.487392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.647751 (E_RNA) where: Base-Base interactions energy: -180.053 where: short stacking energy: -78.897 Base-Backbone interact. energy: -0.136 local terms energy: -106.458738 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 22.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -466.318534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.318534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.078704 (E_RNA) where: Base-Base interactions energy: -323.988 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.008 local terms energy: -156.082937 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 13.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -476.054781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.054781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.298049 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.005 local terms energy: -155.509474 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 17.243 (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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -458.253841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.253841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.627941 (E_RNA) where: Base-Base interactions energy: -321.373 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.016 local terms energy: -150.238963 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 13.374 (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: 326 Temperature: 1.050000 Total energy: -421.488916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.488916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.154524 (E_RNA) where: Base-Base interactions energy: -291.131 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.125 local terms energy: -144.899003 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 14.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -456.876169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.876169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.123954 (E_RNA) where: Base-Base interactions energy: -305.261 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.108 local terms energy: -165.754695 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 14.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -418.139815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.139815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.002786 (E_RNA) where: Base-Base interactions energy: -296.684 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.086 local terms energy: -136.232353 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 14.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -400.171979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.171979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.523175 (E_RNA) where: Base-Base interactions energy: -281.840 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.177 local terms energy: -132.505804 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 14.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -380.492758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.492758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.373266 (E_RNA) where: Base-Base interactions energy: -269.721 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.068 local terms energy: -128.739667 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 17.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -337.391815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.391815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.402229 (E_RNA) where: Base-Base interactions energy: -227.796 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.435 local terms energy: -123.076912 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 13.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -275.670700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.670700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.845777 (E_RNA) where: Base-Base interactions energy: -181.088 where: short stacking energy: -90.258 Base-Backbone interact. energy: -0.153 local terms energy: -115.604983 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 21.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -459.066230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.066230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.604517 (E_RNA) where: Base-Base interactions energy: -315.302 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.025 local terms energy: -160.278015 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 16.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -479.629751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.629751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.271109 (E_RNA) where: Base-Base interactions energy: -331.765 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.067 local terms energy: -164.439085 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 16.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -459.553511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.553511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.195271 (E_RNA) where: Base-Base interactions energy: -325.788 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.005 local terms energy: -152.402224 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 18.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -461.396643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.396643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.742165 (E_RNA) where: Base-Base interactions energy: -311.875 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.002 local terms energy: -163.864483 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 14.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -416.473217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.473217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.005519 (E_RNA) where: Base-Base interactions energy: -292.830 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.732 local terms energy: -137.047060 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 13.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -422.002808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.002808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.866294 (E_RNA) where: Base-Base interactions energy: -301.235 where: short stacking energy: -129.168 Base-Backbone interact. energy: -0.799 local terms energy: -134.831736 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 14.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -417.030423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.030423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.291795 (E_RNA) where: Base-Base interactions energy: -295.774 where: short stacking energy: -132.653 Base-Backbone interact. energy: -0.562 local terms energy: -138.955279 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 18.261 (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: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -355.005065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.005065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.295575 (E_RNA) where: Base-Base interactions energy: -243.739 where: short stacking energy: -122.865 Base-Backbone interact. energy: 1.555 local terms energy: -127.112218 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 14.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -319.063834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.063834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.317287 (E_RNA) where: Base-Base interactions energy: -230.029 where: short stacking energy: -104.345 Base-Backbone interact. energy: -0.191 local terms energy: -107.838409 where: bonds (distance) C4'-P energy: -5.093 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 18.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -265.032813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.032813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.165836 (E_RNA) where: Base-Base interactions energy: -172.246 where: short stacking energy: -80.341 Base-Backbone interact. energy: -0.092 local terms energy: -122.828322 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 30.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -476.254866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.254866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.264517 (E_RNA) where: Base-Base interactions energy: -328.735 where: short stacking energy: -144.695 Base-Backbone interact. energy: 0.969 local terms energy: -166.498721 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 18.010 (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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -463.372061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.372061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.136627 (E_RNA) where: Base-Base interactions energy: -327.538 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.005 local terms energy: -153.632858 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 14.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -457.625795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.625795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.580566 (E_RNA) where: Base-Base interactions energy: -326.640 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.133 local terms energy: -146.808174 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 15.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -462.094792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.094792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.695406 (E_RNA) where: Base-Base interactions energy: -320.160 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.078 local terms energy: -154.458163 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 12.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -428.827734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.827734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.002185 (E_RNA) where: Base-Base interactions energy: -297.170 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.101 local terms energy: -147.731838 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 16.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -421.381835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.381835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.348364 (E_RNA) where: Base-Base interactions energy: -302.892 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.025 local terms energy: -139.431273 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 20.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -400.643298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.643298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.322208 (E_RNA) where: Base-Base interactions energy: -286.724 where: short stacking energy: -118.605 Base-Backbone interact. energy: -0.038 local terms energy: -134.560007 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 20.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -378.975252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.975252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.369319 (E_RNA) where: Base-Base interactions energy: -263.112 where: short stacking energy: -120.311 Base-Backbone interact. energy: -0.820 local terms energy: -134.437836 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 19.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -319.072732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.072732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.988161 (E_RNA) where: Base-Base interactions energy: -211.798 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.034 local terms energy: -128.408692 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 20.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -251.422092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.422092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.608444 (E_RNA) where: Base-Base interactions energy: -174.982 where: short stacking energy: -83.622 Base-Backbone interact. energy: 0.023 local terms energy: -102.649082 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 26.186 (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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -477.109879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.109879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.625573 (E_RNA) where: Base-Base interactions energy: -336.485 where: short stacking energy: -145.564 Base-Backbone interact. energy: 0.115 local terms energy: -161.255643 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 20.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -455.885715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.885715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.273005 (E_RNA) where: Base-Base interactions energy: -310.183 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.277 local terms energy: -160.812406 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 15.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -458.792289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.792289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.030360 (E_RNA) where: Base-Base interactions energy: -317.199 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.415 local terms energy: -158.416213 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 17.238 (S_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: 329 Temperature: 1.050000 Total energy: -431.677823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.677823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.168712 (E_RNA) where: Base-Base interactions energy: -299.911 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.166 local terms energy: -148.091456 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -456.028827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.028827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.387272 (E_RNA) where: Base-Base interactions energy: -311.184 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.199 local terms energy: -160.004013 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 15.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -432.769421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.769421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.060006 (E_RNA) where: Base-Base interactions energy: -299.714 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.003 local terms energy: -147.343769 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 14.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -398.270807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.270807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.429881 (E_RNA) where: Base-Base interactions energy: -282.824 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.607 local terms energy: -136.998565 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 22.159 (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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -384.523495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.523495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.127771 (E_RNA) where: Base-Base interactions energy: -273.044 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.082 local terms energy: -128.001779 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 16.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -310.098636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.098636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.576850 (E_RNA) where: Base-Base interactions energy: -210.650 where: short stacking energy: -106.872 Base-Backbone interact. energy: -0.183 local terms energy: -114.839599 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 15.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -275.393823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.393823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.631598 (E_RNA) where: Base-Base interactions energy: -179.428 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.499 local terms energy: -120.704128 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: 25.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -472.691417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.691417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.907860 (E_RNA) where: Base-Base interactions energy: -333.210 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.020 local terms energy: -155.678572 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 16.216 (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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -474.165634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.165634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.298683 (E_RNA) where: Base-Base interactions energy: -339.575 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.001 local terms energy: -153.723267 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 19.133 (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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -455.181612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.181612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.485729 (E_RNA) where: Base-Base interactions energy: -313.354 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.706 local terms energy: -156.426400 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 15.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -470.750067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.750067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.501060 (E_RNA) where: Base-Base interactions energy: -331.694 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.784 local terms energy: -154.387608 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 15.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -439.881809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.881809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.067162 (E_RNA) where: Base-Base interactions energy: -310.047 where: short stacking energy: -137.961 Base-Backbone interact. energy: -0.039 local terms energy: -142.981224 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 13.185 (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: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -420.195820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.195820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.715980 (E_RNA) where: Base-Base interactions energy: -302.935 where: short stacking energy: -133.326 Base-Backbone interact. energy: -0.003 local terms energy: -133.778387 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 16.520 (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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -411.022138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.022138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.116337 (E_RNA) where: Base-Base interactions energy: -312.765 where: short stacking energy: -129.728 Base-Backbone interact. energy: -1.049 local terms energy: -114.301928 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 17.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -377.818704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.818704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.828930 (E_RNA) where: Base-Base interactions energy: -273.308 where: short stacking energy: -119.051 Base-Backbone interact. energy: -0.164 local terms energy: -123.373785 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 17.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -344.579527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.579527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.512976 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -108.363 Base-Backbone interact. energy: -0.071 local terms energy: -116.695027 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 22.933 (S_DIST_RNA) chem. 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: -269.349148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.349148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.277438 (E_RNA) where: Base-Base interactions energy: -183.180 where: short stacking energy: -88.234 Base-Backbone interact. energy: 0.480 local terms energy: -113.577800 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 26.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -473.556949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.556949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.128396 (E_RNA) where: Base-Base interactions energy: -321.494 where: short stacking energy: -143.513 Base-Backbone interact. energy: 0.712 local terms energy: -168.346072 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 15.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -477.572392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.572392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.502442 (E_RNA) where: Base-Base interactions energy: -342.736 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.150 local terms energy: -150.616339 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 15.930 (S_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: 331 Temperature: 1.000000 Total energy: -462.714749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.714749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.198240 (E_RNA) where: Base-Base interactions energy: -314.672 where: short stacking energy: -141.305 Base-Backbone interact. energy: -0.025 local terms energy: -164.501966 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 16.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -441.099443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.099443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.942233 (E_RNA) where: Base-Base interactions energy: -309.963 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.002 local terms energy: -147.976655 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 16.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -448.780879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.780879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.467142 (E_RNA) where: Base-Base interactions energy: -326.862 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.088 local terms energy: -138.516431 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 16.686 (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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -419.080692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.080692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.580296 (E_RNA) where: Base-Base interactions energy: -292.113 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.389 local terms energy: -145.078184 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 18.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -404.053739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.053739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.355035 (E_RNA) where: Base-Base interactions energy: -285.965 where: short stacking energy: -133.250 Base-Backbone interact. energy: -0.029 local terms energy: -139.408198 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 20.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -425.389488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.389488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.932291 (E_RNA) where: Base-Base interactions energy: -302.664 where: short stacking energy: -134.646 Base-Backbone interact. energy: 0.684 local terms energy: -136.230810 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 12.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -350.310621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.310621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.087078 (E_RNA) where: Base-Base interactions energy: -245.473 where: short stacking energy: -116.070 Base-Backbone interact. energy: 0.302 local terms energy: -122.843068 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 16.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -311.430889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.430889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.535139 (E_RNA) where: Base-Base interactions energy: -236.046 where: short stacking energy: -86.447 Base-Backbone interact. energy: 1.104 local terms energy: -107.592994 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 31.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -469.312729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.312729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.595805 (E_RNA) where: Base-Base interactions energy: -326.929 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.074 local terms energy: -159.592736 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 17.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -477.200990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.200990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.098556 (E_RNA) where: Base-Base interactions energy: -329.512 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.472 local terms energy: -161.114240 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 13.898 (S_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: 332 Temperature: 1.000000 Total energy: -462.655517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.460578 (E_RNA) where: Base-Base interactions energy: -322.174 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.003 local terms energy: -152.283617 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -462.608837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.608837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.981666 (E_RNA) where: Base-Base interactions energy: -335.852 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.579 local terms energy: -139.549986 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 13.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -439.852613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.852613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.952679 (E_RNA) where: Base-Base interactions energy: -319.104 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.036 local terms energy: -135.812924 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 15.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -431.826328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.826328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.530923 (E_RNA) where: Base-Base interactions energy: -300.388 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.032 local terms energy: -148.325941 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 16.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -404.512666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.512666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.782554 (E_RNA) where: Base-Base interactions energy: -286.272 where: short stacking energy: -132.905 Base-Backbone interact. energy: -0.069 local terms energy: -138.441481 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 20.270 (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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -395.807649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.807649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.719994 (E_RNA) where: Base-Base interactions energy: -277.736 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.291 local terms energy: -133.692395 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 15.912 (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: 332 Temperature: 1.300000 Total energy: -339.664890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.664890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.753639 (E_RNA) where: Base-Base interactions energy: -237.435 where: short stacking energy: -105.419 Base-Backbone interact. energy: 3.578 local terms energy: -119.896845 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 14.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -333.282218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.282218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.016997 (E_RNA) where: Base-Base interactions energy: -220.041 where: short stacking energy: -98.335 Base-Backbone interact. energy: 2.706 local terms energy: -137.442051 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 16.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -486.073948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.073948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.872806 (E_RNA) where: Base-Base interactions energy: -336.603 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.009 local terms energy: -167.260053 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 17.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -472.157606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.157606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.922164 (E_RNA) where: Base-Base interactions energy: -333.041 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.023 local terms energy: -152.858012 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 13.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -461.174472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.174472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.807872 (E_RNA) where: Base-Base interactions energy: -310.570 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.004 local terms energy: -164.233335 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 13.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -456.710051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.710051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.146993 (E_RNA) where: Base-Base interactions energy: -316.093 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.000 local terms energy: -156.053361 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 15.437 (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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -454.553464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.553464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.692156 (E_RNA) where: Base-Base interactions energy: -314.040 where: short stacking energy: -140.794 Base-Backbone interact. energy: -0.026 local terms energy: -152.626200 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 12.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -443.432152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.432152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.352595 (E_RNA) where: Base-Base interactions energy: -319.135 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.106 local terms energy: -138.111636 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 13.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -406.184226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.184226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.819794 (E_RNA) where: Base-Base interactions energy: -275.655 where: short stacking energy: -127.473 Base-Backbone interact. energy: 1.263 local terms energy: -148.427962 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 16.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -415.087448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.087448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.869120 (E_RNA) where: Base-Base interactions energy: -288.270 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.001 local terms energy: -141.598303 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 14.782 (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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -338.051914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.051914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.739342 (E_RNA) where: Base-Base interactions energy: -227.443 where: short stacking energy: -111.042 Base-Backbone interact. energy: 0.067 local terms energy: -125.364018 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -332.525869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.525869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.512597 (E_RNA) where: Base-Base interactions energy: -226.927 where: short stacking energy: -105.948 Base-Backbone interact. energy: -0.143 local terms energy: -127.390290 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 18.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -468.764578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.764578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.302604 (E_RNA) where: Base-Base interactions energy: -324.711 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.002 local terms energy: -157.588927 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 13.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -464.278890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.278890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.093856 (E_RNA) where: Base-Base interactions energy: -316.715 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.007 local terms energy: -163.372580 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 15.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -463.091782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.091782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.145085 (E_RNA) where: Base-Base interactions energy: -318.074 where: short stacking energy: -141.003 Base-Backbone interact. energy: -0.002 local terms energy: -164.068961 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 19.053 (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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -461.336179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.336179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345360 (E_RNA) where: Base-Base interactions energy: -323.467 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.005 local terms energy: -153.873899 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 16.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -430.222515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.222515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.925786 (E_RNA) where: Base-Base interactions energy: -304.262 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.614 local terms energy: -139.049727 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 13.703 (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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -440.911218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.911218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.468037 (E_RNA) where: Base-Base interactions energy: -320.234 where: short stacking energy: -142.119 Base-Backbone interact. energy: -0.199 local terms energy: -135.035167 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 14.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -423.171111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.171111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.444129 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.066 local terms energy: -157.383897 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 12.273 (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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -381.830557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.830557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.796265 (E_RNA) where: Base-Base interactions energy: -270.903 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.008 local terms energy: -131.885268 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 20.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -331.113088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.113088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.194285 (E_RNA) where: Base-Base interactions energy: -224.984 where: short stacking energy: -105.011 Base-Backbone interact. energy: -0.251 local terms energy: -122.958992 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 17.081 (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: 334 Temperature: 1.350000 Total energy: -303.712691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.712691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.526417 (E_RNA) where: Base-Base interactions energy: -210.195 where: short stacking energy: -96.638 Base-Backbone interact. energy: -0.182 local terms energy: -114.149653 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 20.814 (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: 335 Temperature: 0.900000 Total energy: -477.321875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.321875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.379717 (E_RNA) where: Base-Base interactions energy: -325.456 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.018 local terms energy: -163.905977 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 12.058 (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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -470.770263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.770263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.655781 (E_RNA) where: Base-Base interactions energy: -326.323 where: short stacking energy: -152.952 Base-Backbone interact. energy: 0.348 local terms energy: -157.680731 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 12.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -458.096971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.096971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.796222 (E_RNA) where: Base-Base interactions energy: -325.693 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.135 local terms energy: -147.968702 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 15.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -451.872781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.872781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659152 (E_RNA) where: Base-Base interactions energy: -314.536 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.003 local terms energy: -151.120189 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 13.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -446.419768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.419768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.146844 (E_RNA) where: Base-Base interactions energy: -304.324 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.075 local terms energy: -160.748182 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 18.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -431.327195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.327195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.206504 (E_RNA) where: Base-Base interactions energy: -298.515 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.012 local terms energy: -146.680263 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 13.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -417.227585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.227585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.578892 (E_RNA) where: Base-Base interactions energy: -287.851 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.009 local terms energy: -142.719079 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 13.351 (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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -409.631138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.631138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.631264 (E_RNA) where: Base-Base interactions energy: -290.596 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.007 local terms energy: -140.535690 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -368.960719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.960719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.675879 (E_RNA) where: Base-Base interactions energy: -253.499 where: short stacking energy: -104.277 Base-Backbone interact. energy: 0.671 local terms energy: -132.847966 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 16.715 (S_DIST_RNA) chem. 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: -273.437202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.437202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.554373 (E_RNA) where: Base-Base interactions energy: -195.716 where: short stacking energy: -94.237 Base-Backbone interact. energy: 6.468 local terms energy: -106.305875 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 22.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -483.240154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.240154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.659403 (E_RNA) where: Base-Base interactions energy: -325.692 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.389 local terms energy: -169.578247 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 12.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -491.238296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.238296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.192472 (E_RNA) where: Base-Base interactions energy: -338.760 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.003 local terms energy: -166.428649 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 13.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -471.913901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.913901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.128010 (E_RNA) where: Base-Base interactions energy: -330.083 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.241 local terms energy: -154.803800 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 13.214 (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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -445.880089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.880089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.526204 (E_RNA) where: Base-Base interactions energy: -308.034 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.001 local terms energy: -150.490955 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 12.646 (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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -438.448188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.448188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.141698 (E_RNA) where: Base-Base interactions energy: -303.470 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.007 local terms energy: -149.664163 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 14.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -430.467815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.467815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.646416 (E_RNA) where: Base-Base interactions energy: -310.594 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.004 local terms energy: -140.049281 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 20.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -398.599890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.599890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.033745 (E_RNA) where: Base-Base interactions energy: -266.009 where: short stacking energy: -131.603 Base-Backbone interact. energy: -0.338 local terms energy: -146.687315 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 14.434 (S_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: 336 Temperature: 1.250000 Total energy: -386.260188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.260188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.087504 (E_RNA) where: Base-Base interactions energy: -288.035 where: short stacking energy: -122.066 Base-Backbone interact. energy: 6.180 local terms energy: -121.682403 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 15.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -306.502582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.502582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.648002 (E_RNA) where: Base-Base interactions energy: -213.898 where: short stacking energy: -93.300 Base-Backbone interact. energy: 0.451 local terms energy: -110.201363 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 17.145 (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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -337.866306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.866306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.736500 (E_RNA) where: Base-Base interactions energy: -227.030 where: short stacking energy: -105.396 Base-Backbone interact. energy: -0.022 local terms energy: -128.684900 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 17.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -479.718759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.718759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.545577 (E_RNA) where: Base-Base interactions energy: -339.821 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.011 local terms energy: -153.713523 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 13.827 (S_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: 337 Temperature: 0.950000 Total energy: -476.079985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.079985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.565032 (E_RNA) where: Base-Base interactions energy: -330.311 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.005 local terms energy: -160.249802 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 14.485 (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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -464.404448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.404448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.221394 (E_RNA) where: Base-Base interactions energy: -324.158 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.088 local terms energy: -152.974467 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 12.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -434.974270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.974270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.334137 (E_RNA) where: Base-Base interactions energy: -309.283 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.007 local terms energy: -143.044156 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 17.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -453.465001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.465001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.019844 (E_RNA) where: Base-Base interactions energy: -321.441 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.157 local terms energy: -149.422172 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 17.555 (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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -430.749000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.749000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.324375 (E_RNA) where: Base-Base interactions energy: -310.757 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.314 local terms energy: -140.252802 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 20.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -415.724893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.724893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.490426 (E_RNA) where: Base-Base interactions energy: -298.957 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.005 local terms energy: -132.529119 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 15.766 (S_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: 337 Temperature: 1.250000 Total energy: -403.671421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.671421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.729957 (E_RNA) where: Base-Base interactions energy: -280.693 where: short stacking energy: -124.265 Base-Backbone interact. energy: -0.606 local terms energy: -139.431151 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 17.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -332.983418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.983418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.127065 (E_RNA) where: Base-Base interactions energy: -233.902 where: short stacking energy: -105.488 Base-Backbone interact. energy: 3.455 local terms energy: -122.680083 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 20.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -349.432777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.432777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.338722 (E_RNA) where: Base-Base interactions energy: -221.515 where: short stacking energy: -101.441 Base-Backbone interact. energy: 0.730 local terms energy: -145.553965 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 16.906 (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: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -495.255447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.255447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.070394 (E_RNA) where: Base-Base interactions energy: -342.619 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.008 local terms energy: -163.442816 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 10.815 (S_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: 338 Temperature: 0.950000 Total energy: -468.402676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.402676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.277684 (E_RNA) where: Base-Base interactions energy: -320.347 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.002 local terms energy: -162.928233 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 14.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -461.334174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.334174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.614550 (E_RNA) where: Base-Base interactions energy: -330.962 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.034 local terms energy: -143.618516 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 13.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -433.702342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.702342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.880777 (E_RNA) where: Base-Base interactions energy: -302.961 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.011 local terms energy: -145.908835 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 15.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -453.496980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.496980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.946509 (E_RNA) where: Base-Base interactions energy: -317.349 where: short stacking energy: -137.299 Base-Backbone interact. energy: -0.006 local terms energy: -150.591734 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 14.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -424.432418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.432418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.930376 (E_RNA) where: Base-Base interactions energy: -302.611 where: short stacking energy: -127.868 Base-Backbone interact. energy: -0.211 local terms energy: -139.108820 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 17.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -413.538392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.538392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.080416 (E_RNA) where: Base-Base interactions energy: -301.708 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.124 local terms energy: -129.247839 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 17.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -390.924834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.924834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.101430 (E_RNA) where: Base-Base interactions energy: -282.943 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.420 local terms energy: -125.738452 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 18.177 (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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -370.955003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.955003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.683579 (E_RNA) where: Base-Base interactions energy: -243.335 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.071 local terms energy: -141.277341 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 13.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -288.680726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.680726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.134995 (E_RNA) where: Base-Base interactions energy: -209.394 where: short stacking energy: -90.092 Base-Backbone interact. energy: -1.293 local terms energy: -102.447567 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 24.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -481.339693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.339693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.809803 (E_RNA) where: Base-Base interactions energy: -338.985 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.203 local terms energy: -156.622173 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 14.470 (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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -462.718172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.718172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.826830 (E_RNA) where: Base-Base interactions energy: -315.579 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.005 local terms energy: -163.241922 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 16.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -472.301259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.301259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.358971 (E_RNA) where: Base-Base interactions energy: -325.160 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.393 local terms energy: -160.806484 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 14.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -448.734941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.734941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.750760 (E_RNA) where: Base-Base interactions energy: -296.669 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.002 local terms energy: -169.080085 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 17.016 (S_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: 339 Temperature: 1.100000 Total energy: -429.712314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.712314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.735268 (E_RNA) where: Base-Base interactions energy: -298.509 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.062 local terms energy: -144.164261 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 13.023 (S_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: 339 Temperature: 1.150000 Total energy: -412.473168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.473168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.783547 (E_RNA) where: Base-Base interactions energy: -282.527 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.029 local terms energy: -146.227799 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 16.310 (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: 339 Temperature: 1.200000 Total energy: -409.690428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.690428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.858087 (E_RNA) where: Base-Base interactions energy: -268.195 where: short stacking energy: -136.928 Base-Backbone interact. energy: -0.012 local terms energy: -153.650637 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 12.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -395.667590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.667590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.491634 (E_RNA) where: Base-Base interactions energy: -277.575 where: short stacking energy: -122.816 Base-Backbone interact. energy: -0.113 local terms energy: -134.803898 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 16.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -357.775891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.775891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.510596 (E_RNA) where: Base-Base interactions energy: -238.345 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.196 local terms energy: -136.818333 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 16.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -307.752332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.752332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.253281 (E_RNA) where: Base-Base interactions energy: -234.844 where: short stacking energy: -103.357 Base-Backbone interact. energy: 1.638 local terms energy: -98.047545 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 23.501 (S_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: 340 Temperature: 0.900000 Total energy: -490.773159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.773159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.318387 (E_RNA) where: Base-Base interactions energy: -337.907 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.000 local terms energy: -170.410745 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 17.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -461.980938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.980938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.575748 (E_RNA) where: Base-Base interactions energy: -317.447 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.633 local terms energy: -154.496288 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 10.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -476.123876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.123876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.790967 (E_RNA) where: Base-Base interactions energy: -327.620 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.004 local terms energy: -163.166592 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 14.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -455.983430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.983430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.547615 (E_RNA) where: Base-Base interactions energy: -317.863 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.003 local terms energy: -151.681978 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 13.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -442.891682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.891682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.527051 (E_RNA) where: Base-Base interactions energy: -319.195 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.014 local terms energy: -139.318116 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 15.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -396.349626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.349626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.287652 (E_RNA) where: Base-Base interactions energy: -274.155 where: short stacking energy: -111.402 Base-Backbone interact. energy: -0.055 local terms energy: -140.077804 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 17.938 (S_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: 340 Temperature: 1.200000 Total energy: -376.717116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.717116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.012482 (E_RNA) where: Base-Base interactions energy: -245.535 where: short stacking energy: -119.129 Base-Backbone interact. energy: -0.236 local terms energy: -146.241613 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 15.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -381.496457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.496457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.618937 (E_RNA) where: Base-Base interactions energy: -273.200 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.131 local terms energy: -127.288019 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 19.122 (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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -379.472555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.472555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.696400 (E_RNA) where: Base-Base interactions energy: -260.828 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.306 local terms energy: -133.562749 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 15.224 (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: 340 Temperature: 1.350000 Total energy: -303.995649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.995649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.687404 (E_RNA) where: Base-Base interactions energy: -229.079 where: short stacking energy: -98.318 Base-Backbone interact. energy: -0.748 local terms energy: -102.860258 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 28.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -487.823502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.823502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.870270 (E_RNA) where: Base-Base interactions energy: -346.928 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.704 local terms energy: -155.238424 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -470.753224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.753224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.949188 (E_RNA) where: Base-Base interactions energy: -319.290 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.177 local terms energy: -166.482147 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 15.196 (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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -454.774288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.774288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.168781 (E_RNA) where: Base-Base interactions energy: -313.220 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.006 local terms energy: -157.943369 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 16.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -460.106479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.106479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.730656 (E_RNA) where: Base-Base interactions energy: -330.530 where: short stacking energy: -141.381 Base-Backbone interact. energy: -0.005 local terms energy: -148.195092 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 18.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -429.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.933056 (E_RNA) where: Base-Base interactions energy: -296.291 where: short stacking energy: -140.590 Base-Backbone interact. energy: -0.003 local terms energy: -147.639490 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 14.357 (S_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: 341 Temperature: 1.150000 Total energy: -426.787315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.787315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.417736 (E_RNA) where: Base-Base interactions energy: -298.554 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.015 local terms energy: -143.849266 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 15.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -404.916814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.916814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.701455 (E_RNA) where: Base-Base interactions energy: -300.353 where: short stacking energy: -129.537 Base-Backbone interact. energy: -0.088 local terms energy: -125.261279 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 20.785 (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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -389.306641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.306641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.641458 (E_RNA) where: Base-Base interactions energy: -268.911 where: short stacking energy: -130.112 Base-Backbone interact. energy: -0.024 local terms energy: -132.706412 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 12.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -368.447349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.447349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.769757 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -128.734 Base-Backbone interact. energy: 1.381 local terms energy: -124.442613 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 17.322 (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: 341 Temperature: 1.350000 Total energy: -251.640255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.640255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.618451 (E_RNA) where: Base-Base interactions energy: -176.088 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.263 local terms energy: -110.266922 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 34.978 (S_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: 342 Temperature: 0.900000 Total energy: -487.678535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.678535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.152009 (E_RNA) where: Base-Base interactions energy: -335.671 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.611 local terms energy: -166.869563 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 15.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -475.479968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.479968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.592578 (E_RNA) where: Base-Base interactions energy: -332.612 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.004 local terms energy: -154.976282 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 12.113 (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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -459.789955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.789955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.818154 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.003 local terms energy: -157.629562 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 17.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -440.206734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.206734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.794451 (E_RNA) where: Base-Base interactions energy: -304.524 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.017 local terms energy: -152.253578 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -440.046803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.046803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.211381 (E_RNA) where: Base-Base interactions energy: -306.734 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.637 local terms energy: -145.839773 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 13.165 (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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -420.695836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.695836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.056568 (E_RNA) where: Base-Base interactions energy: -286.387 where: short stacking energy: -129.547 Base-Backbone interact. energy: 0.468 local terms energy: -152.507902 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 17.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -426.016820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.016820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.702703 (E_RNA) where: Base-Base interactions energy: -297.874 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.113 local terms energy: -144.715962 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 16.686 (S_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: 342 Temperature: 1.250000 Total energy: -387.597339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.597339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.747333 (E_RNA) where: Base-Base interactions energy: -272.499 where: short stacking energy: -120.314 Base-Backbone interact. energy: -0.002 local terms energy: -134.246600 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 19.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -385.523227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.523227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.080213 (E_RNA) where: Base-Base interactions energy: -264.068 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.597 local terms energy: -139.414563 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 18.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -265.185195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.185195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.851772 (E_RNA) where: Base-Base interactions energy: -190.946 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.508 local terms energy: -101.397925 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 27.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -477.644202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.644202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.513432 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.102 local terms energy: -163.400692 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 13.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -455.714895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.714895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.203472 (E_RNA) where: Base-Base interactions energy: -322.920 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.315 local terms energy: -150.968459 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 18.489 (S_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: 343 Temperature: 1.000000 Total energy: -473.463353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.463353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.405795 (E_RNA) where: Base-Base interactions energy: -335.894 where: short stacking energy: -152.188 Base-Backbone interact. energy: 0.192 local terms energy: -150.704244 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 12.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -443.308787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.308787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.441817 (E_RNA) where: Base-Base interactions energy: -313.316 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.012 local terms energy: -144.113315 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 14.133 (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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -430.329602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.329602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.393355 (E_RNA) where: Base-Base interactions energy: -310.700 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.050 local terms energy: -136.643261 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 17.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -413.186296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.186296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.357158 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.435 local terms energy: -137.188422 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 17.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -391.832266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.832266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.192362 (E_RNA) where: Base-Base interactions energy: -282.713 where: short stacking energy: -131.526 Base-Backbone interact. energy: -0.051 local terms energy: -132.428918 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 23.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -372.534280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.534280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.448578 (E_RNA) where: Base-Base interactions energy: -247.613 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.115 local terms energy: -133.720856 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -380.453424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.453424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.927047 (E_RNA) where: Base-Base interactions energy: -270.583 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.155 local terms energy: -124.189045 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 14.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -269.158213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.158213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.308176 (E_RNA) where: Base-Base interactions energy: -180.851 where: short stacking energy: -75.966 Base-Backbone interact. energy: 0.620 local terms energy: -107.077084 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 18.150 (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: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -480.337512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.337512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.740174 (E_RNA) where: Base-Base interactions energy: -333.450 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.036 local terms energy: -162.253736 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 15.403 (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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -481.957137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.470777 (E_RNA) where: Base-Base interactions energy: -343.898 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.157 local terms energy: -156.415670 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 18.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -465.873968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.873968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.243343 (E_RNA) where: Base-Base interactions energy: -338.093 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.027 local terms energy: -141.123112 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 13.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -460.422267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.422267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.828153 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -146.245 Base-Backbone interact. energy: 0.327 local terms energy: -151.776195 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 14.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -437.643458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.643458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.698057 (E_RNA) where: Base-Base interactions energy: -301.856 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.140 local terms energy: -149.701597 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 14.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -400.673584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.673584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.784638 (E_RNA) where: Base-Base interactions energy: -288.416 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.143 local terms energy: -131.225580 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 19.111 (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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -381.852868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.852868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.350404 (E_RNA) where: Base-Base interactions energy: -266.942 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.038 local terms energy: -132.370449 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 17.498 (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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -380.791919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.791919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.871288 (E_RNA) where: Base-Base interactions energy: -269.491 where: short stacking energy: -117.114 Base-Backbone interact. energy: -0.015 local terms energy: -127.364937 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 16.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -383.229355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.229355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.851334 (E_RNA) where: Base-Base interactions energy: -251.512 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.035 local terms energy: -145.304425 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 13.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -244.631897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.631897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.090807 (E_RNA) where: Base-Base interactions energy: -194.688 where: short stacking energy: -81.597 Base-Backbone interact. energy: 0.862 local terms energy: -81.265236 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 30.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -486.067464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.067464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.304133 (E_RNA) where: Base-Base interactions energy: -341.682 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.003 local terms energy: -157.618613 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 13.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -470.464763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.464763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.069684 (E_RNA) where: Base-Base interactions energy: -323.400 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.002 local terms energy: -161.667207 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 14.605 (S_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: 345 Temperature: 1.000000 Total energy: -456.484591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.484591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.962738 (E_RNA) where: Base-Base interactions energy: -325.716 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.019 local terms energy: -142.227299 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 11.478 (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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -452.465864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.465864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.125524 (E_RNA) where: Base-Base interactions energy: -328.555 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.002 local terms energy: -138.568157 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -416.178872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.178872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.268214 (E_RNA) where: Base-Base interactions energy: -287.804 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.082 local terms energy: -143.381885 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 15.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -398.567041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.567041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.635290 (E_RNA) where: Base-Base interactions energy: -269.308 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.029 local terms energy: -140.298660 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 11.068 (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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -372.364831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.364831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.968003 (E_RNA) where: Base-Base interactions energy: -269.264 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.078 local terms energy: -124.766652 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 21.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -395.161763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.161763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.418865 (E_RNA) where: Base-Base interactions energy: -272.407 where: short stacking energy: -127.803 Base-Backbone interact. energy: 0.490 local terms energy: -144.210784 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 20.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -353.077556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.077556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.249911 (E_RNA) where: Base-Base interactions energy: -241.624 where: short stacking energy: -102.136 Base-Backbone interact. energy: 0.800 local terms energy: -135.426228 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 23.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -236.171405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.171405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.930126 (E_RNA) where: Base-Base interactions energy: -167.931 where: short stacking energy: -67.017 Base-Backbone interact. energy: 2.064 local terms energy: -100.063370 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 29.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -490.850688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.850688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.166255 (E_RNA) where: Base-Base interactions energy: -345.401 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.004 local terms energy: -159.761094 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 14.316 (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: 346 Temperature: 0.950000 Total energy: -469.539560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.539560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.734837 (E_RNA) where: Base-Base interactions energy: -324.779 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.356 local terms energy: -156.599980 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 12.195 (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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -458.788774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.788774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.664857 (E_RNA) where: Base-Base interactions energy: -315.465 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.177 local terms energy: -157.023142 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 13.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -457.322859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.322859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.541091 (E_RNA) where: Base-Base interactions energy: -337.741 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.001 local terms energy: -138.029679 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 17.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -400.755824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.755824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.893309 (E_RNA) where: Base-Base interactions energy: -289.204 where: short stacking energy: -131.305 Base-Backbone interact. energy: -0.644 local terms energy: -127.044878 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 16.137 (S_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: 346 Temperature: 1.150000 Total energy: -407.652450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.652450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.874033 (E_RNA) where: Base-Base interactions energy: -302.765 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.229 local terms energy: -122.879957 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 18.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -397.444820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.444820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.123404 (E_RNA) where: Base-Base interactions energy: -259.335 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.006 local terms energy: -149.781724 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 11.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -363.945286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.945286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.160142 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -119.083 Base-Backbone interact. energy: -0.274 local terms energy: -121.141108 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 14.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -300.495105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.495105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.650443 (E_RNA) where: Base-Base interactions energy: -215.368 where: short stacking energy: -108.487 Base-Backbone interact. energy: 0.544 local terms energy: -108.827105 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 23.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -330.004318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.004318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.073059 (E_RNA) where: Base-Base interactions energy: -235.529 where: short stacking energy: -111.667 Base-Backbone interact. energy: -0.005 local terms energy: -108.539059 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 14.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -499.672538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.672538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.322932 (E_RNA) where: Base-Base interactions energy: -346.852 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.633 local terms energy: -168.837708 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 16.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -458.698382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.698382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.747680 (E_RNA) where: Base-Base interactions energy: -318.398 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.295 local terms energy: -153.054919 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 13.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -475.812154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.812154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297170 (E_RNA) where: Base-Base interactions energy: -328.102 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.002 local terms energy: -160.193901 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -426.101291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.101291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.532087 (E_RNA) where: Base-Base interactions energy: -297.157 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.180 local terms energy: -148.195477 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 19.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -423.987505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.987505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.967978 (E_RNA) where: Base-Base interactions energy: -300.121 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.013 local terms energy: -137.834049 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 13.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -410.113176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.113176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.940352 (E_RNA) where: Base-Base interactions energy: -310.265 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.019 local terms energy: -115.656390 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -10.392 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 15.827 (S_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: 347 Temperature: 1.200000 Total energy: -393.121929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.121929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.599765 (E_RNA) where: Base-Base interactions energy: -271.985 where: short stacking energy: -134.331 Base-Backbone interact. energy: -0.008 local terms energy: -138.606181 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 17.478 (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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -372.127323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.127323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.211352 (E_RNA) where: Base-Base interactions energy: -267.564 where: short stacking energy: -120.367 Base-Backbone interact. energy: -0.138 local terms energy: -121.591429 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 15.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -307.630878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.630878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.699321 (E_RNA) where: Base-Base interactions energy: -222.743 where: short stacking energy: -111.184 Base-Backbone interact. energy: -0.161 local terms energy: -109.794825 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 25.068 (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: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -355.861922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.861922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.181237 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -116.270 Base-Backbone interact. energy: 1.841 local terms energy: -117.825861 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 18.319 (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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -497.944529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.944529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.232518 (E_RNA) where: Base-Base interactions energy: -343.547 where: short stacking energy: -150.146 Base-Backbone interact. energy: -0.006 local terms energy: -169.679459 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: 15.288 (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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -478.186227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.186227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.295495 (E_RNA) where: Base-Base interactions energy: -331.316 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.740 local terms energy: -160.240422 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 14.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -466.070395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.070395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.602974 (E_RNA) where: Base-Base interactions energy: -324.873 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.006 local terms energy: -153.724085 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 12.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -441.947880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.947880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.294033 (E_RNA) where: Base-Base interactions energy: -315.825 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.473 local terms energy: -145.996282 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 20.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -430.480333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.480333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.800250 (E_RNA) where: Base-Base interactions energy: -306.111 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.116 local terms energy: -138.572577 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 14.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -434.579035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.579035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.460662 (E_RNA) where: Base-Base interactions energy: -314.038 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.004 local terms energy: -135.418257 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 14.882 (S_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: 348 Temperature: 1.200000 Total energy: -397.770474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.770474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.092261 (E_RNA) where: Base-Base interactions energy: -285.133 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.300 local terms energy: -130.550703 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 17.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -383.577388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.577388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.895146 (E_RNA) where: Base-Base interactions energy: -259.896 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.091 local terms energy: -138.908054 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 15.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -372.123889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.123889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.248706 (E_RNA) where: Base-Base interactions energy: -267.518 where: short stacking energy: -130.496 Base-Backbone interact. energy: -0.071 local terms energy: -122.659383 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 18.125 (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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -242.367834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.367834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.081009 (E_RNA) where: Base-Base interactions energy: -163.325 where: short stacking energy: -75.828 Base-Backbone interact. energy: -0.284 local terms energy: -111.939885 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 31.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -476.114666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.114666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.368208 (E_RNA) where: Base-Base interactions energy: -332.781 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.126 local terms energy: -160.461110 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 17.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -470.516030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.516030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.742546 (E_RNA) where: Base-Base interactions energy: -331.982 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.021 local terms energy: -150.739090 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 12.227 (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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -467.100517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.100517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.043279 (E_RNA) where: Base-Base interactions energy: -311.957 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.153 local terms energy: -166.933556 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 11.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -448.001988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.001988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.416809 (E_RNA) where: Base-Base interactions energy: -308.347 where: short stacking energy: -136.704 Base-Backbone interact. energy: -0.033 local terms energy: -152.036683 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 12.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -445.735661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.735661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.365162 (E_RNA) where: Base-Base interactions energy: -310.019 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.047 local terms energy: -151.299461 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 15.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -422.220719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.220719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.258195 (E_RNA) where: Base-Base interactions energy: -280.566 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.018 local terms energy: -156.002250 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -416.312502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.312502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.486612 (E_RNA) where: Base-Base interactions energy: -288.645 where: short stacking energy: -127.414 Base-Backbone interact. energy: -0.111 local terms energy: -141.730278 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 14.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -393.650800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.650800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.496036 (E_RNA) where: Base-Base interactions energy: -270.916 where: short stacking energy: -120.902 Base-Backbone interact. energy: -0.727 local terms energy: -141.740588 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 18.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -360.814695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.814695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.048171 (E_RNA) where: Base-Base interactions energy: -246.662 where: short stacking energy: -115.256 Base-Backbone interact. energy: 0.428 local terms energy: -133.814554 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 19.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -275.787450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.787450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.762800 (E_RNA) where: Base-Base interactions energy: -175.221 where: short stacking energy: -78.167 Base-Backbone interact. energy: -0.076 local terms energy: -122.465999 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 21.975 (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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -490.000913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.000913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.432990 (E_RNA) where: Base-Base interactions energy: -336.825 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.107 local terms energy: -167.500441 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 14.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -476.512281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.512281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.536073 (E_RNA) where: Base-Base interactions energy: -339.976 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.006 local terms energy: -150.554206 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 14.024 (S_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: 350 Temperature: 1.000000 Total energy: -460.017763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.017763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.831598 (E_RNA) where: Base-Base interactions energy: -321.022 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.030 local terms energy: -152.779418 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 13.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -437.471588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.471588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.061698 (E_RNA) where: Base-Base interactions energy: -304.750 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.004 local terms energy: -148.306827 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 15.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -431.269444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.269444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.493293 (E_RNA) where: Base-Base interactions energy: -307.900 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.108 local terms energy: -138.485331 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 15.224 (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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -422.400965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.400965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.155919 (E_RNA) where: Base-Base interactions energy: -304.078 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.003 local terms energy: -135.075611 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 16.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -392.902627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.902627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.137420 (E_RNA) where: Base-Base interactions energy: -281.173 where: short stacking energy: -128.096 Base-Backbone interact. energy: 1.438 local terms energy: -127.402432 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 14.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -416.263046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.263046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.618153 (E_RNA) where: Base-Base interactions energy: -300.343 where: short stacking energy: -136.518 Base-Backbone interact. energy: -0.022 local terms energy: -133.391126 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 17.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -386.203180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.203180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.523442 (E_RNA) where: Base-Base interactions energy: -276.671 where: short stacking energy: -128.847 Base-Backbone interact. energy: -0.001 local terms energy: -122.851456 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 13.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -255.475101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.475101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.475831 (E_RNA) where: Base-Base interactions energy: -186.947 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.258 local terms energy: -93.270687 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 25.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -466.560440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.839795 (E_RNA) where: Base-Base interactions energy: -313.077 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.447 local terms energy: -169.316185 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 16.279 (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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -474.450249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.450249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.126514 (E_RNA) where: Base-Base interactions energy: -328.893 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.173 local terms energy: -160.060445 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 14.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -447.660256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.660256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.452553 (E_RNA) where: Base-Base interactions energy: -323.051 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.271 local terms energy: -141.131404 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 16.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -445.410820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.410820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.189646 (E_RNA) where: Base-Base interactions energy: -309.061 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.007 local terms energy: -149.121166 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 12.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -422.575706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.575706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.456028 (E_RNA) where: Base-Base interactions energy: -306.830 where: short stacking energy: -135.747 Base-Backbone interact. energy: 1.141 local terms energy: -134.767077 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 17.880 (S_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: 351 Temperature: 1.150000 Total energy: -419.840415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.840415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.695151 (E_RNA) where: Base-Base interactions energy: -296.595 where: short stacking energy: -123.565 Base-Backbone interact. energy: 0.662 local terms energy: -144.543562 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 19.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -408.782634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.782634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.916746 (E_RNA) where: Base-Base interactions energy: -290.445 where: short stacking energy: -124.972 Base-Backbone interact. energy: -0.719 local terms energy: -135.155653 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 17.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -388.688985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.688985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.558090 (E_RNA) where: Base-Base interactions energy: -274.557 where: short stacking energy: -123.661 Base-Backbone interact. energy: -0.037 local terms energy: -131.651066 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 14.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -388.959923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.959923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.190322 (E_RNA) where: Base-Base interactions energy: -282.848 where: short stacking energy: -134.987 Base-Backbone interact. energy: -0.324 local terms energy: -118.018768 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 12.230 (S_DIST_RNA) chem. 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: -290.989630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.989630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.643111 (E_RNA) where: Base-Base interactions energy: -194.167 where: short stacking energy: -85.336 Base-Backbone interact. energy: -0.001 local terms energy: -114.474494 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 17.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -478.150434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.150434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.197411 (E_RNA) where: Base-Base interactions energy: -325.707 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.049 local terms energy: -167.441283 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -470.843004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.843004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.896211 (E_RNA) where: Base-Base interactions energy: -320.128 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.007 local terms energy: -167.760572 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 17.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -467.502684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.502684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.830023 (E_RNA) where: Base-Base interactions energy: -329.909 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.282 local terms energy: -151.639350 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 14.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -445.072381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.072381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.388662 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.487 local terms energy: -156.955673 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 12.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -440.030935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.030935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.072368 (E_RNA) where: Base-Base interactions energy: -312.946 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.375 local terms energy: -142.751061 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 16.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -420.850697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.850697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.203646 (E_RNA) where: Base-Base interactions energy: -290.017 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.087 local terms energy: -150.654081 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 15.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -384.093380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.093380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.864096 (E_RNA) where: Base-Base interactions energy: -255.687 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.013 local terms energy: -148.344246 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 18.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -358.424407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.424407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.344643 (E_RNA) where: Base-Base interactions energy: -249.212 where: short stacking energy: -102.146 Base-Backbone interact. energy: -0.550 local terms energy: -126.732998 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 17.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -343.380810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.380810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.002571 (E_RNA) where: Base-Base interactions energy: -233.447 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.009 local terms energy: -124.546448 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 14.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -303.673204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.673204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.289171 (E_RNA) where: Base-Base interactions energy: -215.419 where: short stacking energy: -94.652 Base-Backbone interact. energy: -1.129 local terms energy: -108.740487 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 21.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -479.750384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.750384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.561511 (E_RNA) where: Base-Base interactions energy: -328.735 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.006 local terms energy: -163.820190 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 12.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -472.491508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.491508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.802043 (E_RNA) where: Base-Base interactions energy: -317.564 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.005 local terms energy: -169.232788 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 14.311 (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: 353 Temperature: 1.000000 Total energy: -462.547952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.547952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.542631 (E_RNA) where: Base-Base interactions energy: -315.372 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.036 local terms energy: -163.134801 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 15.995 (S_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: 353 Temperature: 1.050000 Total energy: -462.514518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.514518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.689437 (E_RNA) where: Base-Base interactions energy: -334.714 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.108 local terms energy: -142.868024 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 15.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -433.841260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.841260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.106346 (E_RNA) where: Base-Base interactions energy: -303.952 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.244 local terms energy: -152.910455 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 23.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -436.000917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.000917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.307063 (E_RNA) where: Base-Base interactions energy: -309.226 where: short stacking energy: -135.991 Base-Backbone interact. energy: 1.002 local terms energy: -142.083259 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 14.306 (S_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: 353 Temperature: 1.200000 Total energy: -410.344191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.344191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.881436 (E_RNA) where: Base-Base interactions energy: -289.155 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.063 local terms energy: -137.667659 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 14.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -354.601985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.601985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.721880 (E_RNA) where: Base-Base interactions energy: -254.852 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.020 local terms energy: -122.850323 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 23.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -367.511313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.511313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.189540 (E_RNA) where: Base-Base interactions energy: -251.142 where: short stacking energy: -118.003 Base-Backbone interact. energy: 1.511 local terms energy: -135.687929 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 16.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -337.626497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.626497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.242633 (E_RNA) where: Base-Base interactions energy: -237.473 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.078 local terms energy: -121.691839 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 21.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -485.650485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.650485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.033426 (E_RNA) where: Base-Base interactions energy: -330.818 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.005 local terms energy: -168.209929 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 13.383 (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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -476.975950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.975950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.237309 (E_RNA) where: Base-Base interactions energy: -341.188 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.011 local terms energy: -153.038878 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 17.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -472.836778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.836778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.782232 (E_RNA) where: Base-Base interactions energy: -332.726 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.093 local terms energy: -156.963142 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 16.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -448.987676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.987676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.462316 (E_RNA) where: Base-Base interactions energy: -309.025 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.017 local terms energy: -153.420204 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 13.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -441.632526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.632526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.605294 (E_RNA) where: Base-Base interactions energy: -312.780 where: short stacking energy: -148.960 Base-Backbone interact. energy: -1.218 local terms energy: -145.606671 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 17.973 (S_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: 354 Temperature: 1.150000 Total energy: -434.527507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.527507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.202891 (E_RNA) where: Base-Base interactions energy: -298.620 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.111 local terms energy: -148.729103 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 12.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -414.002897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.002897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.777814 (E_RNA) where: Base-Base interactions energy: -287.467 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.011 local terms energy: -146.300004 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -377.869883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.869883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.603299 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.018 local terms energy: -133.911998 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 11.733 (S_DIST_RNA) chem. 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: -320.758941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.758941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.586945 (E_RNA) where: Base-Base interactions energy: -236.007 where: short stacking energy: -92.780 Base-Backbone interact. energy: 0.882 local terms energy: -111.461770 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 25.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -345.406959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.406959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.404866 (E_RNA) where: Base-Base interactions energy: -243.220 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.083 local terms energy: -120.101391 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 17.998 (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: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -479.784075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.784075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.636843 (E_RNA) where: Base-Base interactions energy: -333.285 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.183 local terms energy: -162.168843 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 15.853 (S_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: 355 Temperature: 0.950000 Total energy: -469.791398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.791398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402127 (E_RNA) where: Base-Base interactions energy: -327.853 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.647 local terms energy: -155.902299 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 14.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -474.270208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.270208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.156383 (E_RNA) where: Base-Base interactions energy: -336.146 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.583 local terms energy: -150.427427 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 12.886 (S_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: 355 Temperature: 1.050000 Total energy: -455.803404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.803404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.344205 (E_RNA) where: Base-Base interactions energy: -320.119 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.130 local terms energy: -155.094291 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 19.541 (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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -446.266995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.266995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.575578 (E_RNA) where: Base-Base interactions energy: -299.398 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.071 local terms energy: -157.106450 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -426.443687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.443687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.132545 (E_RNA) where: Base-Base interactions energy: -300.250 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.068 local terms energy: -142.136042 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 15.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -395.226666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.226666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.174024 (E_RNA) where: Base-Base interactions energy: -282.805 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.139 local terms energy: -128.230631 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 15.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -362.341904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.341904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.805296 (E_RNA) where: Base-Base interactions energy: -266.230 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.133 local terms energy: -120.442193 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 24.463 (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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -346.964237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.964237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.848964 (E_RNA) where: Base-Base interactions energy: -249.617 where: short stacking energy: -101.512 Base-Backbone interact. energy: 1.130 local terms energy: -118.362387 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 19.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -337.361041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.361041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.741115 (E_RNA) where: Base-Base interactions energy: -261.827 where: short stacking energy: -108.854 Base-Backbone interact. energy: 4.969 local terms energy: -106.882739 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 26.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -490.219852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.180312 (E_RNA) where: Base-Base interactions energy: -336.770 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.004 local terms energy: -170.406537 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 16.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -474.039669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.039669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.165820 (E_RNA) where: Base-Base interactions energy: -342.724 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.022 local terms energy: -151.420243 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 20.126 (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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -463.113339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.113339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.266805 (E_RNA) where: Base-Base interactions energy: -324.503 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.155 local terms energy: -153.608712 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 15.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -450.203705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.203705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.396665 (E_RNA) where: Base-Base interactions energy: -308.458 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.242 local terms energy: -158.696347 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 17.193 (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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -450.424080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.424080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.645182 (E_RNA) where: Base-Base interactions energy: -310.837 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.030 local terms energy: -149.777691 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 10.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -409.621160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.621160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.225087 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.005 local terms energy: -123.856534 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 13.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -413.434019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.434019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.147529 (E_RNA) where: Base-Base interactions energy: -300.868 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.167 local terms energy: -128.112017 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 15.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -375.222465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.222465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.286777 (E_RNA) where: Base-Base interactions energy: -260.882 where: short stacking energy: -121.370 Base-Backbone interact. energy: -1.007 local terms energy: -131.397638 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 18.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -333.651863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.651863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.821986 (E_RNA) where: Base-Base interactions energy: -245.487 where: short stacking energy: -105.565 Base-Backbone interact. energy: -0.344 local terms energy: -112.990931 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 25.170 (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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -331.543645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.543645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.868773 (E_RNA) where: Base-Base interactions energy: -227.908 where: short stacking energy: -112.036 Base-Backbone interact. energy: -0.007 local terms energy: -118.801644 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 14.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -489.810902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.810902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.392900 (E_RNA) where: Base-Base interactions energy: -346.407 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.001 local terms energy: -157.985044 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 14.582 (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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -468.741941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.741941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.895101 (E_RNA) where: Base-Base interactions energy: -325.824 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.002 local terms energy: -157.069738 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 14.153 (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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -459.157539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.157539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.752449 (E_RNA) where: Base-Base interactions energy: -327.599 where: short stacking energy: -143.446 Base-Backbone interact. energy: 0.661 local terms energy: -147.814384 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 15.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -462.392780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.392780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.539583 (E_RNA) where: Base-Base interactions energy: -318.715 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.014 local terms energy: -156.810241 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 13.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -447.975121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.975121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.815984 (E_RNA) where: Base-Base interactions energy: -305.558 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.217 local terms energy: -155.041156 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 12.841 (S_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: 357 Temperature: 1.150000 Total energy: -421.320098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.320098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.900899 (E_RNA) where: Base-Base interactions energy: -299.060 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.015 local terms energy: -137.196615 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 14.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -384.935555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.935555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.672410 (E_RNA) where: Base-Base interactions energy: -255.059 where: short stacking energy: -115.078 Base-Backbone interact. energy: -0.550 local terms energy: -143.357872 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 13.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -388.932623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.932623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.634433 (E_RNA) where: Base-Base interactions energy: -267.021 where: short stacking energy: -129.094 Base-Backbone interact. energy: -0.240 local terms energy: -135.373748 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 13.702 (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: 357 Temperature: 1.300000 Total energy: -275.544810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.544810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.216706 (E_RNA) where: Base-Base interactions energy: -189.980 where: short stacking energy: -92.270 Base-Backbone interact. energy: -0.991 local terms energy: -104.245551 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 19.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -284.264723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.264723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.080063 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -90.465 Base-Backbone interact. energy: -0.048 local terms energy: -102.137359 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 18.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -478.433049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.433049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.583571 (E_RNA) where: Base-Base interactions energy: -341.106 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.031 local terms energy: -150.447009 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 13.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -478.893532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.893532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.881002 (E_RNA) where: Base-Base interactions energy: -333.966 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.032 local terms energy: -158.883374 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 13.987 (S_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: 358 Temperature: 1.000000 Total energy: -468.849626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.849626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.285551 (E_RNA) where: Base-Base interactions energy: -332.026 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.020 local terms energy: -149.238774 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 12.436 (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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -471.290467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.290467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.728732 (E_RNA) where: Base-Base interactions energy: -329.261 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.049 local terms energy: -154.419358 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -439.711304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.711304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.897060 (E_RNA) where: Base-Base interactions energy: -320.210 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.004 local terms energy: -140.908410 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 21.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -430.963158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.963158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.558676 (E_RNA) where: Base-Base interactions energy: -299.072 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.001 local terms energy: -145.989440 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 13.596 (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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -386.157028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.157028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.367329 (E_RNA) where: Base-Base interactions energy: -260.299 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.154 local terms energy: -137.914216 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 12.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -389.627451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.627451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.057043 (E_RNA) where: Base-Base interactions energy: -265.187 where: short stacking energy: -126.000 Base-Backbone interact. energy: -0.513 local terms energy: -137.357517 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 13.430 (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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -362.320842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.320842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.863399 (E_RNA) where: Base-Base interactions energy: -237.192 where: short stacking energy: -116.582 Base-Backbone interact. energy: -0.002 local terms energy: -140.668617 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 15.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -295.311816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.311816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.510617 (E_RNA) where: Base-Base interactions energy: -198.571 where: short stacking energy: -92.634 Base-Backbone interact. energy: -0.646 local terms energy: -117.292873 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 21.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -488.968149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.968149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.979452 (E_RNA) where: Base-Base interactions energy: -344.090 where: short stacking energy: -161.787 Base-Backbone interact. energy: -1.285 local terms energy: -155.604925 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 12.011 (S_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: 359 Temperature: 0.950000 Total energy: -473.291470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.291470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.869089 (E_RNA) where: Base-Base interactions energy: -330.550 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.004 local terms energy: -156.314971 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 13.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -466.819393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.819393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.657658 (E_RNA) where: Base-Base interactions energy: -318.025 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.008 local terms energy: -162.625094 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 13.838 (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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -433.461473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.461473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.052870 (E_RNA) where: Base-Base interactions energy: -302.143 where: short stacking energy: -133.891 Base-Backbone interact. energy: -0.701 local terms energy: -149.605326 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 18.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -425.850864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.850864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.974602 (E_RNA) where: Base-Base interactions energy: -293.535 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.002 local terms energy: -147.192107 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 14.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -425.197959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.197959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.232565 (E_RNA) where: Base-Base interactions energy: -293.044 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.076 local terms energy: -149.112778 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 17.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -377.070318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.070318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.818658 (E_RNA) where: Base-Base interactions energy: -250.439 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.011 local terms energy: -142.368209 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 15.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -404.590517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.590517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.606265 (E_RNA) where: Base-Base interactions energy: -284.986 where: short stacking energy: -138.187 Base-Backbone interact. energy: -0.005 local terms energy: -135.615585 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 16.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -362.155554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.155554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.727452 (E_RNA) where: Base-Base interactions energy: -242.312 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.202 local terms energy: -132.430146 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -249.209725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.209725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.278877 (E_RNA) where: Base-Base interactions energy: -165.275 where: short stacking energy: -79.002 Base-Backbone interact. energy: 6.064 local terms energy: -112.253651 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 22.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -480.731563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.731563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.144812 (E_RNA) where: Base-Base interactions energy: -333.618 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.041 local terms energy: -162.486465 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 15.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -481.502167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.502167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.343297 (E_RNA) where: Base-Base interactions energy: -332.488 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.002 local terms energy: -163.853642 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -478.591538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.591538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.848713 (E_RNA) where: Base-Base interactions energy: -335.911 where: short stacking energy: -145.607 Base-Backbone interact. energy: -0.799 local terms energy: -156.138913 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 14.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -428.893093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.893093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.795481 (E_RNA) where: Base-Base interactions energy: -302.043 where: short stacking energy: -135.738 Base-Backbone interact. energy: -0.238 local terms energy: -141.515265 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 14.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -425.544144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.544144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.479587 (E_RNA) where: Base-Base interactions energy: -287.294 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.044 local terms energy: -157.141816 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 18.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -412.534731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.534731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.663820 (E_RNA) where: Base-Base interactions energy: -259.405 where: short stacking energy: -122.199 Base-Backbone interact. energy: -0.140 local terms energy: -164.118330 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 11.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -384.321347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.321347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.592435 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -135.894 Base-Backbone interact. energy: -0.001 local terms energy: -144.611837 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 17.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -403.767276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.767276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.434948 (E_RNA) where: Base-Base interactions energy: -281.169 where: short stacking energy: -134.766 Base-Backbone interact. energy: -0.040 local terms energy: -134.699728 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 11.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -351.810029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.810029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.666001 (E_RNA) where: Base-Base interactions energy: -238.177 where: short stacking energy: -93.274 Base-Backbone interact. energy: -0.086 local terms energy: -127.885435 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 13.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -244.477852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.477852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.187711 (E_RNA) where: Base-Base interactions energy: -169.406 where: short stacking energy: -62.557 Base-Backbone interact. energy: 0.914 local terms energy: -93.696016 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 17.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -494.877288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.877288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.839241 (E_RNA) where: Base-Base interactions energy: -349.646 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.043 local terms energy: -162.150016 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 16.962 (S_DIST_RNA) chem. 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: -494.192407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.192407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.576325 (E_RNA) where: Base-Base interactions energy: -341.538 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.001 local terms energy: -166.037146 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 13.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -483.005166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.005166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.938158 (E_RNA) where: Base-Base interactions energy: -333.694 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.599 local terms energy: -162.644938 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 13.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -436.212710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.212710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.071934 (E_RNA) where: Base-Base interactions energy: -297.863 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.043 local terms energy: -155.270325 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 16.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -424.261178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.261178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.157360 (E_RNA) where: Base-Base interactions energy: -298.396 where: short stacking energy: -132.659 Base-Backbone interact. energy: -0.006 local terms energy: -139.755581 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 13.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -399.606663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.606663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.561214 (E_RNA) where: Base-Base interactions energy: -276.908 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.002 local terms energy: -136.033353 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 12.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -385.338352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.338352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.017818 (E_RNA) where: Base-Base interactions energy: -274.446 where: short stacking energy: -121.707 Base-Backbone interact. energy: -0.160 local terms energy: -129.411585 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 18.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -399.795339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.795339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.219498 (E_RNA) where: Base-Base interactions energy: -269.602 where: short stacking energy: -129.495 Base-Backbone interact. energy: -0.228 local terms energy: -145.388635 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 15.424 (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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -374.006364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.006364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.756685 (E_RNA) where: Base-Base interactions energy: -252.267 where: short stacking energy: -109.874 Base-Backbone interact. energy: -0.360 local terms energy: -139.129774 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 17.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -247.187755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.187755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.953784 (E_RNA) where: Base-Base interactions energy: -176.275 where: short stacking energy: -82.784 Base-Backbone interact. energy: -1.631 local terms energy: -96.415443 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 24.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -486.396013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.396013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.185475 (E_RNA) where: Base-Base interactions energy: -340.049 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.420 local terms energy: -160.716926 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 14.789 (S_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: 362 Temperature: 0.950000 Total energy: -479.395982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.395982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.120067 (E_RNA) where: Base-Base interactions energy: -333.545 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.251 local terms energy: -158.324136 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 12.724 (S_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: 362 Temperature: 1.000000 Total energy: -451.028144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.028144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.466160 (E_RNA) where: Base-Base interactions energy: -316.769 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.141 local terms energy: -152.713333 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 18.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -453.317122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.317122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.159617 (E_RNA) where: Base-Base interactions energy: -323.862 where: short stacking energy: -148.672 Base-Backbone interact. energy: 0.428 local terms energy: -145.725447 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 15.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -438.398896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.398896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.328002 (E_RNA) where: Base-Base interactions energy: -309.618 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.122 local terms energy: -142.587739 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 13.929 (S_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: 362 Temperature: 1.150000 Total energy: -419.265810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.265810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.498150 (E_RNA) where: Base-Base interactions energy: -284.668 where: short stacking energy: -125.963 Base-Backbone interact. energy: 0.009 local terms energy: -149.839666 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 15.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -409.901172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.901172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.192708 (E_RNA) where: Base-Base interactions energy: -295.934 where: short stacking energy: -132.944 Base-Backbone interact. energy: 0.092 local terms energy: -132.424259 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 17.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -387.193108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.193108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.927808 (E_RNA) where: Base-Base interactions energy: -271.723 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.680 local terms energy: -131.524504 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 16.735 (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: 362 Temperature: 1.300000 Total energy: -372.682587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.682587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.559739 (E_RNA) where: Base-Base interactions energy: -251.375 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.107 local terms energy: -131.077906 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 9.877 (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: 362 Temperature: 1.350000 Total energy: -237.259202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.259202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.685517 (E_RNA) where: Base-Base interactions energy: -162.940 where: short stacking energy: -77.221 Base-Backbone interact. energy: -1.422 local terms energy: -95.323255 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 22.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -490.214011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.214011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.904081 (E_RNA) where: Base-Base interactions energy: -337.588 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.257 local terms energy: -166.059342 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 13.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -469.540092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.540092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.905756 (E_RNA) where: Base-Base interactions energy: -321.398 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.537 local terms energy: -161.970399 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 14.366 (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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -469.047803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.047803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.011124 (E_RNA) where: Base-Base interactions energy: -328.804 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.036 local terms energy: -157.170882 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 16.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -468.372404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.372404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.502668 (E_RNA) where: Base-Base interactions energy: -322.162 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.001 local terms energy: -160.339438 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 14.130 (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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -425.272040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.272040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.588491 (E_RNA) where: Base-Base interactions energy: -294.650 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.059 local terms energy: -146.879621 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 16.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -417.346942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.346942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.207894 (E_RNA) where: Base-Base interactions energy: -285.225 where: short stacking energy: -127.242 Base-Backbone interact. energy: -1.112 local terms energy: -147.870575 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 16.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -424.278262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.278262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.778135 (E_RNA) where: Base-Base interactions energy: -302.912 where: short stacking energy: -138.377 Base-Backbone interact. energy: 1.168 local terms energy: -138.033838 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 15.500 (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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -393.981052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.981052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.758954 (E_RNA) where: Base-Base interactions energy: -277.613 where: short stacking energy: -127.933 Base-Backbone interact. energy: -0.125 local terms energy: -130.021461 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 13.778 (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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -370.399184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.399184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.029274 (E_RNA) where: Base-Base interactions energy: -256.800 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.008 local terms energy: -132.082220 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 17.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -277.402994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.402994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.762526 (E_RNA) where: Base-Base interactions energy: -194.449 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.443 local terms energy: -105.871309 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 23.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -488.125097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.125097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875129 (E_RNA) where: Base-Base interactions energy: -341.217 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.013 local terms energy: -160.644597 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 13.750 (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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -466.699707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.699707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.635163 (E_RNA) where: Base-Base interactions energy: -322.675 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.009 local terms energy: -159.971593 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 13.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -465.195945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.195945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.634882 (E_RNA) where: Base-Base interactions energy: -331.830 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.313 local terms energy: -147.525776 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 14.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -462.873058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.873058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181601 (E_RNA) where: Base-Base interactions energy: -322.618 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.001 local terms energy: -152.562809 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 12.309 (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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -415.192685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.192685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.873295 (E_RNA) where: Base-Base interactions energy: -293.661 where: short stacking energy: -117.103 Base-Backbone interact. energy: 0.300 local terms energy: -144.512809 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 22.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -433.154096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.154096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.384951 (E_RNA) where: Base-Base interactions energy: -314.087 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.012 local terms energy: -138.402650 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 17.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -404.748557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.748557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.245897 (E_RNA) where: Base-Base interactions energy: -292.317 where: short stacking energy: -131.296 Base-Backbone interact. energy: 0.446 local terms energy: -125.374819 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -419.811365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.811365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.229157 (E_RNA) where: Base-Base interactions energy: -290.461 where: short stacking energy: -132.884 Base-Backbone interact. energy: -0.099 local terms energy: -142.669275 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 13.418 (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: 364 Temperature: 1.300000 Total energy: -311.707587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.707587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808687 (E_RNA) where: Base-Base interactions energy: -206.762 where: short stacking energy: -101.981 Base-Backbone interact. energy: 0.373 local terms energy: -120.419912 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 15.101 (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: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -318.073691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.073691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.674232 (E_RNA) where: Base-Base interactions energy: -230.463 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.186 local terms energy: -114.025560 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 26.601 (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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -489.689246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.689246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.155789 (E_RNA) where: Base-Base interactions energy: -334.178 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.004 local terms energy: -167.974631 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -483.163604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.163604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.784406 (E_RNA) where: Base-Base interactions energy: -342.693 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.059 local terms energy: -155.032066 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 14.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -461.212399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.212399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.173263 (E_RNA) where: Base-Base interactions energy: -314.561 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.102 local terms energy: -160.510644 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 13.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -452.546124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.546124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.530349 (E_RNA) where: Base-Base interactions energy: -308.506 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.001 local terms energy: -157.023229 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 12.984 (S_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: 365 Temperature: 1.100000 Total energy: -431.785752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.785752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.228835 (E_RNA) where: Base-Base interactions energy: -306.309 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.149 local terms energy: -140.771457 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 15.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -427.210675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.210675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.208916 (E_RNA) where: Base-Base interactions energy: -303.211 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.002 local terms energy: -140.341412 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 15.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -413.638036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.638036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.540646 (E_RNA) where: Base-Base interactions energy: -284.251 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.002 local terms energy: -145.713579 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 15.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -393.472910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.405024 (E_RNA) where: Base-Base interactions energy: -275.827 where: short stacking energy: -136.633 Base-Backbone interact. energy: -0.158 local terms energy: -132.420590 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 14.932 (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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -304.077683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.077683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.182835 (E_RNA) where: Base-Base interactions energy: -191.126 where: short stacking energy: -93.141 Base-Backbone interact. energy: -0.291 local terms energy: -136.766226 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 24.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -328.350139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.350139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.207910 (E_RNA) where: Base-Base interactions energy: -234.210 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.041 local terms energy: -117.957589 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 23.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -493.556153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.556153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.730853 (E_RNA) where: Base-Base interactions energy: -349.111 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.037 local terms energy: -156.583236 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -473.580391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.580391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.365305 (E_RNA) where: Base-Base interactions energy: -329.381 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.037 local terms energy: -157.946767 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 13.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -457.452127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.452127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.037415 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.001 local terms energy: -157.218469 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 13.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -454.374005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.374005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.096358 (E_RNA) where: Base-Base interactions energy: -309.545 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.002 local terms energy: -155.549467 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -430.499550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.499550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.345694 (E_RNA) where: Base-Base interactions energy: -301.903 where: short stacking energy: -143.408 Base-Backbone interact. energy: -0.116 local terms energy: -146.326006 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 17.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -424.694100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.694100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.992571 (E_RNA) where: Base-Base interactions energy: -306.455 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.726 local terms energy: -134.811680 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 17.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -405.878603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.878603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.389444 (E_RNA) where: Base-Base interactions energy: -283.566 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.265 local terms energy: -141.558274 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 19.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -404.348206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.348206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.870312 (E_RNA) where: Base-Base interactions energy: -278.769 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.002 local terms energy: -142.140556 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 15.522 (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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -351.561573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.138050 (E_RNA) where: Base-Base interactions energy: -235.077 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.633 local terms energy: -131.505894 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 15.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -297.111252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.111252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.619297 (E_RNA) where: Base-Base interactions energy: -210.929 where: short stacking energy: -80.388 Base-Backbone interact. energy: -0.592 local terms energy: -114.098357 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 28.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -486.342549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.342549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.483085 (E_RNA) where: Base-Base interactions energy: -338.035 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.080 local terms energy: -163.368771 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 15.141 (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: 367 Temperature: 0.950000 Total energy: -461.875140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.875140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.075914 (E_RNA) where: Base-Base interactions energy: -326.111 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.088 local terms energy: -154.876735 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 19.201 (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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -467.232531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.232531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.230591 (E_RNA) where: Base-Base interactions energy: -320.544 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.158 local terms energy: -161.528941 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 14.998 (S_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: 367 Temperature: 1.050000 Total energy: -444.915376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.915376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.718281 (E_RNA) where: Base-Base interactions energy: -309.154 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.007 local terms energy: -147.777869 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -444.855810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.855810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.794973 (E_RNA) where: Base-Base interactions energy: -295.212 where: short stacking energy: -136.279 Base-Backbone interact. energy: -0.053 local terms energy: -168.155299 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 13.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.626 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -405.177923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.177923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.083313 (E_RNA) where: Base-Base interactions energy: -285.660 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.252 local terms energy: -139.171578 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 19.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -416.636018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.636018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.614850 (E_RNA) where: Base-Base interactions energy: -283.969 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.576 local terms energy: -145.070546 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 12.979 (S_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: 367 Temperature: 1.250000 Total energy: -386.116770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.116770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.827484 (E_RNA) where: Base-Base interactions energy: -269.939 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.025 local terms energy: -135.526267 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 18.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -364.441496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.441496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.924752 (E_RNA) where: Base-Base interactions energy: -257.124 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.322 local terms energy: -128.478837 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 21.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -295.821172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.821172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.550353 (E_RNA) where: Base-Base interactions energy: -212.920 where: short stacking energy: -106.096 Base-Backbone interact. energy: -1.917 local terms energy: -104.713596 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 23.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -494.580011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.580011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.239765 (E_RNA) where: Base-Base interactions energy: -342.369 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.042 local terms energy: -164.828912 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 12.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -438.814641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.814641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.726854 (E_RNA) where: Base-Base interactions energy: -312.308 where: short stacking energy: -130.752 Base-Backbone interact. energy: 0.285 local terms energy: -150.703717 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 23.912 (S_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: 368 Temperature: 1.000000 Total energy: -470.503995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.503995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.959867 (E_RNA) where: Base-Base interactions energy: -328.311 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.004 local terms energy: -156.915651 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 14.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -456.058840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.058840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.032156 (E_RNA) where: Base-Base interactions energy: -320.341 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.024 local terms energy: -150.694930 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 14.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -445.862801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.862801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.896825 (E_RNA) where: Base-Base interactions energy: -317.122 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.098 local terms energy: -143.677031 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 15.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -406.794460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.794460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.004535 (E_RNA) where: Base-Base interactions energy: -276.446 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.322 local terms energy: -147.236324 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 17.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -393.632384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.632384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.799313 (E_RNA) where: Base-Base interactions energy: -285.797 where: short stacking energy: -130.824 Base-Backbone interact. energy: -0.091 local terms energy: -123.910592 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 16.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -378.745797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.745797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.240636 (E_RNA) where: Base-Base interactions energy: -260.570 where: short stacking energy: -130.257 Base-Backbone interact. energy: -0.201 local terms energy: -132.617164 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 14.495 (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: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -389.057379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.057379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.623176 (E_RNA) where: Base-Base interactions energy: -279.705 where: short stacking energy: -116.121 Base-Backbone interact. energy: -0.384 local terms energy: -129.925067 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 20.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -292.816220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.816220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.465486 (E_RNA) where: Base-Base interactions energy: -200.217 where: short stacking energy: -90.475 Base-Backbone interact. energy: -0.507 local terms energy: -111.742148 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 19.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -480.718158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.718158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.503299 (E_RNA) where: Base-Base interactions energy: -344.569 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.160 local terms energy: -151.773894 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 15.785 (S_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: 369 Temperature: 0.950000 Total energy: -477.920422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.920422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.353579 (E_RNA) where: Base-Base interactions energy: -318.978 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.012 local terms energy: -170.363209 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 11.433 (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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -441.294447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.294447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.264668 (E_RNA) where: Base-Base interactions energy: -319.368 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.002 local terms energy: -141.917006 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 19.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -460.540332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.540332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.636668 (E_RNA) where: Base-Base interactions energy: -329.427 where: short stacking energy: -154.129 Base-Backbone interact. energy: 1.060 local terms energy: -146.269934 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 14.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -448.492110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.492110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.913255 (E_RNA) where: Base-Base interactions energy: -305.223 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.007 local terms energy: -159.683429 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 16.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -398.824606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.824606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.889256 (E_RNA) where: Base-Base interactions energy: -259.870 where: short stacking energy: -135.136 Base-Backbone interact. energy: -0.364 local terms energy: -151.655098 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 13.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -388.246129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.246129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.813660 (E_RNA) where: Base-Base interactions energy: -291.189 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.007 local terms energy: -112.617685 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 15.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -383.986795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.986795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.744278 (E_RNA) where: Base-Base interactions energy: -278.117 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.712 local terms energy: -124.946072 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 17.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -364.456373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.456373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.133070 (E_RNA) where: Base-Base interactions energy: -266.878 where: short stacking energy: -129.543 Base-Backbone interact. energy: -0.175 local terms energy: -115.626994 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 15.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -295.095464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.095464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.629078 (E_RNA) where: Base-Base interactions energy: -190.653 where: short stacking energy: -87.415 Base-Backbone interact. energy: 1.559 local terms energy: -124.535952 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 18.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -497.059186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.059186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.196444 (E_RNA) where: Base-Base interactions energy: -336.052 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.001 local terms energy: -172.142613 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 11.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -465.765235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.765235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.762642 (E_RNA) where: Base-Base interactions energy: -329.256 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.054 local terms energy: -150.452618 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 13.997 (S_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: 370 Temperature: 1.000000 Total energy: -464.457333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.457333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.290916 (E_RNA) where: Base-Base interactions energy: -329.894 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.045 local terms energy: -145.366706 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -443.723686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.723686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.240793 (E_RNA) where: Base-Base interactions energy: -310.802 where: short stacking energy: -151.339 Base-Backbone interact. energy: 0.059 local terms energy: -150.497621 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 17.517 (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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -429.474783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.474783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.391332 (E_RNA) where: Base-Base interactions energy: -301.723 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.003 local terms energy: -142.664872 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 14.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -432.643603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.643603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.097683 (E_RNA) where: Base-Base interactions energy: -293.469 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.006 local terms energy: -153.431958 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 12.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -409.593733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.593733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.940914 (E_RNA) where: Base-Base interactions energy: -289.294 where: short stacking energy: -119.655 Base-Backbone interact. energy: -1.001 local terms energy: -139.773905 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 17.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -361.028265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.028265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.880659 (E_RNA) where: Base-Base interactions energy: -254.764 where: short stacking energy: -107.425 Base-Backbone interact. energy: -0.081 local terms energy: -130.034707 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 23.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -370.856982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.856982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.595704 (E_RNA) where: Base-Base interactions energy: -260.416 where: short stacking energy: -118.917 Base-Backbone interact. energy: -0.128 local terms energy: -124.133054 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 12.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -287.244181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.244181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.025082 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -89.915 Base-Backbone interact. energy: -0.161 local terms energy: -98.652841 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 13.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -467.092517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.822049 (E_RNA) where: Base-Base interactions energy: -310.045 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.046 local terms energy: -169.731015 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 12.730 (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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -472.099709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.099709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.780268 (E_RNA) where: Base-Base interactions energy: -325.341 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.578 local terms energy: -161.613534 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 14.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -455.854933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.854933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.277200 (E_RNA) where: Base-Base interactions energy: -321.384 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.622 local terms energy: -151.271214 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 17.422 (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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -450.826397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.826397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.086661 (E_RNA) where: Base-Base interactions energy: -318.570 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.038 local terms energy: -148.712884 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 15.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -435.579809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.579809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.327008 (E_RNA) where: Base-Base interactions energy: -295.529 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.003 local terms energy: -152.795165 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 12.747 (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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -413.751259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.751259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.423142 (E_RNA) where: Base-Base interactions energy: -283.536 where: short stacking energy: -134.834 Base-Backbone interact. energy: -0.001 local terms energy: -145.463758 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -414.740637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.740637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.379309 (E_RNA) where: Base-Base interactions energy: -287.757 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.178 local terms energy: -141.444502 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 14.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -381.810327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.810327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.928855 (E_RNA) where: Base-Base interactions energy: -263.749 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.005 local terms energy: -137.103862 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 16.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.929 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -346.484874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.484874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.017296 (E_RNA) where: Base-Base interactions energy: -235.475 where: short stacking energy: -104.737 Base-Backbone interact. energy: -0.112 local terms energy: -131.430196 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 20.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -255.349789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.349789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.469465 (E_RNA) where: Base-Base interactions energy: -192.626 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.534 local terms energy: -88.309462 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -5.043 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 26.120 (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: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -471.897162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.897162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.540343 (E_RNA) where: Base-Base interactions energy: -317.780 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.108 local terms energy: -168.652209 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 14.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -478.582197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.582197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.141368 (E_RNA) where: Base-Base interactions energy: -329.709 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.005 local terms energy: -162.427609 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 13.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -468.293531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.293531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.599025 (E_RNA) where: Base-Base interactions energy: -333.588 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.012 local terms energy: -148.999259 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 14.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -456.815491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.815491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.292871 (E_RNA) where: Base-Base interactions energy: -325.252 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.020 local terms energy: -145.020242 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 13.477 (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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -441.632997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.632997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.917866 (E_RNA) where: Base-Base interactions energy: -313.227 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.002 local terms energy: -147.034440 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 16.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -414.305831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.305831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.802177 (E_RNA) where: Base-Base interactions energy: -297.910 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.025 local terms energy: -129.524730 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 12.496 (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: 372 Temperature: 1.200000 Total energy: -422.574953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.574953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.895245 (E_RNA) where: Base-Base interactions energy: -286.059 where: short stacking energy: -134.125 Base-Backbone interact. energy: -0.005 local terms energy: -151.830816 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 15.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -379.905394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.905394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.140059 (E_RNA) where: Base-Base interactions energy: -262.142 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.412 local terms energy: -136.586233 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 19.235 (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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -340.530812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.530812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253694 (E_RNA) where: Base-Base interactions energy: -233.673 where: short stacking energy: -111.000 Base-Backbone interact. energy: -0.168 local terms energy: -125.412649 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 18.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -271.195118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.195118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.201059 (E_RNA) where: Base-Base interactions energy: -205.472 where: short stacking energy: -95.952 Base-Backbone interact. energy: 4.065 local terms energy: -86.793780 where: bonds (distance) C4'-P energy: -3.915 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 17.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -493.230520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.230520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.437813 (E_RNA) where: Base-Base interactions energy: -341.994 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.004 local terms energy: -165.439143 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 14.207 (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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -477.709782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.709782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487557 (E_RNA) where: Base-Base interactions energy: -333.599 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.432 local terms energy: -155.637899 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 11.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -463.653952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.653952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.215751 (E_RNA) where: Base-Base interactions energy: -321.878 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.147 local terms energy: -156.190842 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 14.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -436.244315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.244315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.803097 (E_RNA) where: Base-Base interactions energy: -311.945 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.038 local terms energy: -140.820474 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 16.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -450.710362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.710362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.394443 (E_RNA) where: Base-Base interactions energy: -331.866 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.006 local terms energy: -132.522133 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 13.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -427.154610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.154610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.422266 (E_RNA) where: Base-Base interactions energy: -296.790 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.002 local terms energy: -144.630457 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 14.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -422.000881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.000881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.513406 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -143.945 Base-Backbone interact. energy: -0.016 local terms energy: -130.577804 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 15.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -364.867613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.867613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.563450 (E_RNA) where: Base-Base interactions energy: -257.806 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.122 local terms energy: -124.635819 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 17.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -406.560982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.560982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.786644 (E_RNA) where: Base-Base interactions energy: -282.302 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.633 local terms energy: -138.851196 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 15.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -289.073479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.073479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.515937 (E_RNA) where: Base-Base interactions energy: -203.309 where: short stacking energy: -91.049 Base-Backbone interact. energy: -1.587 local terms energy: -108.619689 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 24.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -493.032482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.032482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.387734 (E_RNA) where: Base-Base interactions energy: -339.595 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.006 local terms energy: -167.786727 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 14.355 (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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -477.425123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.425123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.814136 (E_RNA) where: Base-Base interactions energy: -327.890 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.805 local terms energy: -162.776520 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 13.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -473.740465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.740465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.992658 (E_RNA) where: Base-Base interactions energy: -328.115 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.004 local terms energy: -159.873424 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 14.252 (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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -447.005015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.005015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.916659 (E_RNA) where: Base-Base interactions energy: -307.950 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.246 local terms energy: -153.844937 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 14.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -397.205088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.205088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.432351 (E_RNA) where: Base-Base interactions energy: -274.533 where: short stacking energy: -125.847 Base-Backbone interact. energy: -0.021 local terms energy: -138.878887 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 16.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -436.526507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.526507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.889530 (E_RNA) where: Base-Base interactions energy: -302.014 where: short stacking energy: -138.357 Base-Backbone interact. energy: -0.004 local terms energy: -147.871455 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 13.363 (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: 374 Temperature: 1.200000 Total energy: -411.706344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.706344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.411216 (E_RNA) where: Base-Base interactions energy: -284.953 where: short stacking energy: -124.564 Base-Backbone interact. energy: -0.151 local terms energy: -142.306467 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 15.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -351.381813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.381813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.264544 (E_RNA) where: Base-Base interactions energy: -247.469 where: short stacking energy: -117.386 Base-Backbone interact. energy: 0.328 local terms energy: -121.123649 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 16.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -396.126118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.126118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.028258 (E_RNA) where: Base-Base interactions energy: -280.734 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.101 local terms energy: -137.192930 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 21.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -260.721917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.721917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.775756 (E_RNA) where: Base-Base interactions energy: -177.535 where: short stacking energy: -94.253 Base-Backbone interact. energy: -0.104 local terms energy: -116.135893 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 33.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -491.986792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.986792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.517985 (E_RNA) where: Base-Base interactions energy: -344.796 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.043 local terms energy: -163.678825 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 16.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -487.028177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.028177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.638663 (E_RNA) where: Base-Base interactions energy: -331.646 where: short stacking energy: -148.115 Base-Backbone interact. energy: -0.081 local terms energy: -169.911767 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 14.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -463.804148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.804148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.543727 (E_RNA) where: Base-Base interactions energy: -320.247 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.127 local terms energy: -157.169729 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 13.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -445.642942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.642942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.029272 (E_RNA) where: Base-Base interactions energy: -312.142 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.349 local terms energy: -148.539071 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 15.386 (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: 375 Temperature: 1.100000 Total energy: -406.135978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.135978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.948647 (E_RNA) where: Base-Base interactions energy: -274.158 where: short stacking energy: -132.919 Base-Backbone interact. energy: -0.085 local terms energy: -142.704920 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -424.720926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.720926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.860185 (E_RNA) where: Base-Base interactions energy: -290.475 where: short stacking energy: -136.164 Base-Backbone interact. energy: -0.188 local terms energy: -146.197356 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 12.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -423.560750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.560750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.026993 (E_RNA) where: Base-Base interactions energy: -304.422 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.007 local terms energy: -134.598806 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 15.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -398.533415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.533415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.326166 (E_RNA) where: Base-Base interactions energy: -275.723 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.096 local terms energy: -143.507239 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 20.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -357.132109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.132109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.157598 (E_RNA) where: Base-Base interactions energy: -249.710 where: short stacking energy: -115.687 Base-Backbone interact. energy: -0.130 local terms energy: -120.317911 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 13.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -284.449553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.449553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.945026 (E_RNA) where: Base-Base interactions energy: -194.842 where: short stacking energy: -79.402 Base-Backbone interact. energy: 5.435 local terms energy: -116.061560 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 20.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -489.054669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.054669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.988576 (E_RNA) where: Base-Base interactions energy: -339.761 where: short stacking energy: -157.974 Base-Backbone interact. energy: 0.139 local terms energy: -162.366092 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 12.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -478.732224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.732224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.809991 (E_RNA) where: Base-Base interactions energy: -334.030 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.180229 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 13.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -471.157946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.157946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.908849 (E_RNA) where: Base-Base interactions energy: -328.861 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.007 local terms energy: -156.041307 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 13.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -454.199810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.199810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.811102 (E_RNA) where: Base-Base interactions energy: -317.119 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.003 local terms energy: -155.927795 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 17.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -447.461484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.461484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.392673 (E_RNA) where: Base-Base interactions energy: -312.240 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.114 local terms energy: -150.038173 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 14.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -425.390534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.390534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.031139 (E_RNA) where: Base-Base interactions energy: -297.435 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.216 local terms energy: -143.380021 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 15.641 (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: 376 Temperature: 1.200000 Total energy: -404.007197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.007197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.059127 (E_RNA) where: Base-Base interactions energy: -278.057 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.012 local terms energy: -141.989906 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 16.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -417.578478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.578478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.543773 (E_RNA) where: Base-Base interactions energy: -301.773 where: short stacking energy: -130.073 Base-Backbone interact. energy: -0.168 local terms energy: -129.602258 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 13.965 (S_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: 376 Temperature: 1.300000 Total energy: -343.235831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.235831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.526855 (E_RNA) where: Base-Base interactions energy: -234.175 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.106 local terms energy: -123.246589 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 14.291 (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: 376 Temperature: 1.350000 Total energy: -277.382657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.382657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.177610 (E_RNA) where: Base-Base interactions energy: -195.530 where: short stacking energy: -88.222 Base-Backbone interact. energy: -0.754 local terms energy: -105.311562 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -1.478 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 21.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -496.581052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.581052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.819016 (E_RNA) where: Base-Base interactions energy: -334.242 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.587 local terms energy: -175.989942 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 14.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -488.211468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.211468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.011216 (E_RNA) where: Base-Base interactions energy: -333.269 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.000 local terms energy: -166.741951 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -463.701613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.701613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.783292 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.226 local terms energy: -159.476865 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 16.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -453.533532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.533532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.286187 (E_RNA) where: Base-Base interactions energy: -310.024 where: short stacking energy: -144.650 Base-Backbone interact. energy: 0.204 local terms energy: -158.466139 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 14.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -425.064175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.064175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.453937 (E_RNA) where: Base-Base interactions energy: -297.321 where: short stacking energy: -132.933 Base-Backbone interact. energy: -0.010 local terms energy: -145.554939 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 17.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -407.309660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.309660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.647292 (E_RNA) where: Base-Base interactions energy: -297.474 where: short stacking energy: -129.525 Base-Backbone interact. energy: -0.217 local terms energy: -132.955751 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 23.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -403.783515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.783515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.623022 (E_RNA) where: Base-Base interactions energy: -275.460 where: short stacking energy: -114.499 Base-Backbone interact. energy: -0.054 local terms energy: -144.109669 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 15.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -398.697296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.697296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.426441 (E_RNA) where: Base-Base interactions energy: -283.306 where: short stacking energy: -123.494 Base-Backbone interact. energy: -0.077 local terms energy: -125.043948 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 9.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -352.640036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.640036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.150302 (E_RNA) where: Base-Base interactions energy: -239.248 where: short stacking energy: -116.655 Base-Backbone interact. energy: -0.022 local terms energy: -130.880762 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 17.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -291.984809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.984809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.009070 (E_RNA) where: Base-Base interactions energy: -197.390 where: short stacking energy: -88.827 Base-Backbone interact. energy: -0.602 local terms energy: -114.017826 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 20.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -503.650770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.650770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.418683 (E_RNA) where: Base-Base interactions energy: -348.334 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.000 local terms energy: -169.084403 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 13.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -478.035262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.035262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.445457 (E_RNA) where: Base-Base interactions energy: -329.959 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.001 local terms energy: -160.485194 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 12.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -463.769663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.769663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.948224 (E_RNA) where: Base-Base interactions energy: -325.202 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.004 local terms energy: -149.220461 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -463.169767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.169767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.466098 (E_RNA) where: Base-Base interactions energy: -325.079 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.002 local terms energy: -151.384929 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 13.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -427.791470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.791470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.507771 (E_RNA) where: Base-Base interactions energy: -298.598 where: short stacking energy: -136.717 Base-Backbone interact. energy: 0.164 local terms energy: -147.726107 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 17.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -411.915586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.915586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.060253 (E_RNA) where: Base-Base interactions energy: -290.390 where: short stacking energy: -139.667 Base-Backbone interact. energy: -0.134 local terms energy: -135.170139 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 12.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -443.885468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.885468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.591647 (E_RNA) where: Base-Base interactions energy: -306.730 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.610 local terms energy: -156.251804 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 19.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -365.969695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.969695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.732770 (E_RNA) where: Base-Base interactions energy: -260.457 where: short stacking energy: -118.268 Base-Backbone interact. energy: 0.136 local terms energy: -127.411727 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 21.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -356.747285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.747285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.072508 (E_RNA) where: Base-Base interactions energy: -251.357 where: short stacking energy: -112.003 Base-Backbone interact. energy: -1.430 local terms energy: -124.285568 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 20.325 (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: 378 Temperature: 1.350000 Total energy: -276.659861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.659861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.612659 (E_RNA) where: Base-Base interactions energy: -191.940 where: short stacking energy: -83.024 Base-Backbone interact. energy: -0.470 local terms energy: -108.109689 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 21.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -495.034289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.034289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.301982 (E_RNA) where: Base-Base interactions energy: -337.658 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.006 local terms energy: -169.637854 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -475.544397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.544397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.616540 (E_RNA) where: Base-Base interactions energy: -335.367 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.046 local terms energy: -154.203500 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 14.072 (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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -467.496763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.496763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.222442 (E_RNA) where: Base-Base interactions energy: -320.039 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.015 local terms energy: -163.168307 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 15.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -459.614875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.614875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.135290 (E_RNA) where: Base-Base interactions energy: -328.157 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.011 local terms energy: -149.967743 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 18.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -412.995088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.995088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.489575 (E_RNA) where: Base-Base interactions energy: -290.529 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.019 local terms energy: -140.941041 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 18.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -443.970474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.970474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.151380 (E_RNA) where: Base-Base interactions energy: -312.100 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.017 local terms energy: -149.033994 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 17.181 (S_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: 379 Temperature: 1.200000 Total energy: -413.423281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.423281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.947897 (E_RNA) where: Base-Base interactions energy: -294.865 where: short stacking energy: -127.851 Base-Backbone interact. energy: -0.090 local terms energy: -135.267459 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 16.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -374.875695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.875695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.558202 (E_RNA) where: Base-Base interactions energy: -258.499 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.750 local terms energy: -133.308698 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 17.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -348.420449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.420449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.907083 (E_RNA) where: Base-Base interactions energy: -241.466 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.406 local terms energy: -124.035206 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 17.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -279.243153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.931595 (E_RNA) where: Base-Base interactions energy: -184.955 where: short stacking energy: -85.700 Base-Backbone interact. energy: -1.610 local terms energy: -117.367155 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 24.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -484.049118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.049118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.995691 (E_RNA) where: Base-Base interactions energy: -333.359 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.001 local terms energy: -164.233660 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 12.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -479.124218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.124218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.943149 (E_RNA) where: Base-Base interactions energy: -335.459 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.212 local terms energy: -159.272212 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 15.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -469.421405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.421405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.186560 (E_RNA) where: Base-Base interactions energy: -325.491 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.046 local terms energy: -157.649179 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 13.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -442.980214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.980214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.095663 (E_RNA) where: Base-Base interactions energy: -306.268 where: short stacking energy: -136.205 Base-Backbone interact. energy: -0.164 local terms energy: -153.662911 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 17.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -424.011266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.011266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.322483 (E_RNA) where: Base-Base interactions energy: -299.926 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.114 local terms energy: -140.282873 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 16.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -412.393194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.393194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.011055 (E_RNA) where: Base-Base interactions energy: -292.355 where: short stacking energy: -131.165 Base-Backbone interact. energy: 0.040 local terms energy: -135.696516 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 15.618 (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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -415.033353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.033353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.989106 (E_RNA) where: Base-Base interactions energy: -291.800 where: short stacking energy: -132.007 Base-Backbone interact. energy: -0.876 local terms energy: -138.312846 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 15.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -355.768648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.768648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.381169 (E_RNA) where: Base-Base interactions energy: -239.226 where: short stacking energy: -106.065 Base-Backbone interact. energy: -1.145 local terms energy: -132.010348 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 16.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -351.491399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.491399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.088145 (E_RNA) where: Base-Base interactions energy: -242.671 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.221 local terms energy: -126.196187 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 17.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -278.337186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.337186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.411352 (E_RNA) where: Base-Base interactions energy: -198.134 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.476 local terms energy: -98.801743 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 19.074 (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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -485.256457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.256457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.662134 (E_RNA) where: Base-Base interactions energy: -342.209 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.004 local terms energy: -156.586002 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 13.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -489.488955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.488955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.820640 (E_RNA) where: Base-Base interactions energy: -347.274 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.001 local terms energy: -159.545732 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 17.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -484.038325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.038325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.079258 (E_RNA) where: Base-Base interactions energy: -331.196 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.005 local terms energy: -165.878290 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 13.041 (S_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: 381 Temperature: 1.050000 Total energy: -443.158321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.158321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.314224 (E_RNA) where: Base-Base interactions energy: -312.838 where: short stacking energy: -133.511 Base-Backbone interact. energy: -0.136 local terms energy: -144.339466 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 14.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -419.787177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.787177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.596364 (E_RNA) where: Base-Base interactions energy: -297.506 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.373 local terms energy: -133.845242 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 11.809 (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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -430.786208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.786208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.494921 (E_RNA) where: Base-Base interactions energy: -303.008 where: short stacking energy: -143.107 Base-Backbone interact. energy: -0.404 local terms energy: -144.179957 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 15.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -399.468818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.468818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.772925 (E_RNA) where: Base-Base interactions energy: -279.832 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.295 local terms energy: -137.645828 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 18.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -357.422906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.422906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.733809 (E_RNA) where: Base-Base interactions energy: -260.751 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.091 local terms energy: -114.892132 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 18.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -326.571600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.571600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.515775 (E_RNA) where: Base-Base interactions energy: -235.444 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.161 local terms energy: -115.910786 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 24.944 (S_DIST_RNA) chem. 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: -284.224110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.224110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.235510 (E_RNA) where: Base-Base interactions energy: -190.913 where: short stacking energy: -85.648 Base-Backbone interact. energy: -0.436 local terms energy: -116.887265 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 24.011 (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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -493.663153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.663153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.075418 (E_RNA) where: Base-Base interactions energy: -347.891 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.246 local terms energy: -160.938064 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 15.412 (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: 382 Temperature: 0.950000 Total energy: -480.796857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.960193 (E_RNA) where: Base-Base interactions energy: -326.045 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.006 local terms energy: -166.240608 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -463.013270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.013270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.548924 (E_RNA) where: Base-Base interactions energy: -318.348 where: short stacking energy: -143.617 Base-Backbone interact. energy: 1.965 local terms energy: -159.166363 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 12.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -456.071423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.071423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.533065 (E_RNA) where: Base-Base interactions energy: -319.659 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.380 local terms energy: -149.493252 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 13.462 (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: 382 Temperature: 1.100000 Total energy: -422.609817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.609817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.422546 (E_RNA) where: Base-Base interactions energy: -297.763 where: short stacking energy: -137.017 Base-Backbone interact. energy: -0.222 local terms energy: -137.814765 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 12.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -409.873642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.873642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.572470 (E_RNA) where: Base-Base interactions energy: -282.157 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.139 local terms energy: -142.276671 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 14.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -419.485203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.485203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.577866 (E_RNA) where: Base-Base interactions energy: -304.007 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.192 local terms energy: -133.378757 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 18.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -335.115710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.115710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.218520 (E_RNA) where: Base-Base interactions energy: -229.126 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.003 local terms energy: -123.089927 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 17.103 (S_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: 382 Temperature: 1.300000 Total energy: -356.170916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.170916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.677417 (E_RNA) where: Base-Base interactions energy: -255.530 where: short stacking energy: -99.728 Base-Backbone interact. energy: 0.222 local terms energy: -119.369573 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 18.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -299.347533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.347533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.498399 (E_RNA) where: Base-Base interactions energy: -197.026 where: short stacking energy: -88.187 Base-Backbone interact. energy: 5.118 local terms energy: -123.589727 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 16.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -490.275067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.275067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.879393 (E_RNA) where: Base-Base interactions energy: -345.822 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.252 local terms energy: -159.804814 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 15.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -474.938337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.938337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.189935 (E_RNA) where: Base-Base interactions energy: -346.749 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.258 local terms energy: -144.182573 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 16.252 (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: 383 Temperature: 1.000000 Total energy: -471.546489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.546489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.478377 (E_RNA) where: Base-Base interactions energy: -331.362 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.009 local terms energy: -154.008798 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 12.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -444.723634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.723634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.452011 (E_RNA) where: Base-Base interactions energy: -321.860 where: short stacking energy: -132.017 Base-Backbone interact. energy: -0.649 local terms energy: -136.942825 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 14.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -434.355005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.355005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.809865 (E_RNA) where: Base-Base interactions energy: -297.792 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.403 local terms energy: -151.614834 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 15.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -408.194754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.194754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.452435 (E_RNA) where: Base-Base interactions energy: -286.100 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.079 local terms energy: -140.274004 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 18.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -413.133482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.133482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.699290 (E_RNA) where: Base-Base interactions energy: -283.065 where: short stacking energy: -135.725 Base-Backbone interact. energy: -0.071 local terms energy: -145.746125 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 15.566 (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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -362.367036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.367036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.271944 (E_RNA) where: Base-Base interactions energy: -245.524 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.136 local terms energy: -132.611844 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 15.905 (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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -336.416935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.416935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.926193 (E_RNA) where: Base-Base interactions energy: -232.870 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.945 local terms energy: -119.110580 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 16.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -293.409166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.409166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.282157 (E_RNA) where: Base-Base interactions energy: -198.856 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.810 local terms energy: -109.809916 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 15.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -477.452130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.452130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.121306 (E_RNA) where: Base-Base interactions energy: -332.579 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.090 local terms energy: -163.452395 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 18.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -481.143930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.143930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.643597 (E_RNA) where: Base-Base interactions energy: -330.725 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.363 local terms energy: -161.555448 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 11.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -458.150292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.150292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.884698 (E_RNA) where: Base-Base interactions energy: -320.154 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.536 local terms energy: -151.984807 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 13.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -459.397099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.397099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.136997 (E_RNA) where: Base-Base interactions energy: -323.302 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.014 local terms energy: -146.820451 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 10.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -425.301965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.301965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051032 (E_RNA) where: Base-Base interactions energy: -297.325 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.004 local terms energy: -147.369733 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 18.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -420.490148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.490148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.591049 (E_RNA) where: Base-Base interactions energy: -277.332 where: short stacking energy: -121.230 Base-Backbone interact. energy: -0.023 local terms energy: -159.236021 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 16.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -397.781246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.781246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.125937 (E_RNA) where: Base-Base interactions energy: -284.579 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.122 local terms energy: -135.425173 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 22.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -350.851339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.851339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.061867 (E_RNA) where: Base-Base interactions energy: -251.121 where: short stacking energy: -112.096 Base-Backbone interact. energy: 0.002 local terms energy: -115.943076 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 16.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -354.484489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.484489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.052164 (E_RNA) where: Base-Base interactions energy: -243.868 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.855 local terms energy: -124.328711 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 14.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -277.041726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.041726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.610099 (E_RNA) where: Base-Base interactions energy: -179.507 where: short stacking energy: -78.570 Base-Backbone interact. energy: -0.841 local terms energy: -121.261822 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 24.568 (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: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -475.701703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.701703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.299354 (E_RNA) where: Base-Base interactions energy: -331.895 where: short stacking energy: -145.229 Base-Backbone interact. energy: 0.328 local terms energy: -162.732475 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 18.598 (S_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: 385 Temperature: 0.950000 Total energy: -477.780385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.221665 (E_RNA) where: Base-Base interactions energy: -333.298 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.001 local terms energy: -157.922672 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 13.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -463.370395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.370395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.533254 (E_RNA) where: Base-Base interactions energy: -323.531 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.119 local terms energy: -153.883130 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 14.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -425.811217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.811217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.351782 (E_RNA) where: Base-Base interactions energy: -287.068 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.004 local terms energy: -156.280135 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 17.541 (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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -459.539563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.539563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.127997 (E_RNA) where: Base-Base interactions energy: -329.248 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.012 local terms energy: -147.332312 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -411.068742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.068742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.580231 (E_RNA) where: Base-Base interactions energy: -282.564 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.024 local terms energy: -146.992165 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 18.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -426.762767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.762767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.901947 (E_RNA) where: Base-Base interactions energy: -299.412 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.006 local terms energy: -144.483383 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 17.139 (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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -359.136261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.136261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.589402 (E_RNA) where: Base-Base interactions energy: -247.761 where: short stacking energy: -101.953 Base-Backbone interact. energy: -0.061 local terms energy: -126.767332 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 15.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -370.362381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.362381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.226440 (E_RNA) where: Base-Base interactions energy: -257.777 where: short stacking energy: -127.077 Base-Backbone interact. energy: -0.302 local terms energy: -125.147594 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 12.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -274.059242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.059242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.163811 (E_RNA) where: Base-Base interactions energy: -196.243 where: short stacking energy: -93.271 Base-Backbone interact. energy: -1.329 local terms energy: -103.591273 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 27.105 (S_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: 386 Temperature: 0.900000 Total energy: -480.206175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.206175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.959427 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.010 local terms energy: -164.133536 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 13.753 (S_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: 386 Temperature: 0.950000 Total energy: -465.437328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.437328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.468306 (E_RNA) where: Base-Base interactions energy: -333.624 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.209 local terms energy: -153.635163 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 22.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -467.627914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.627914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.536552 (E_RNA) where: Base-Base interactions energy: -325.882 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.467 local terms energy: -156.187753 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 14.909 (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: 386 Temperature: 1.050000 Total energy: -431.542008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.542008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.296740 (E_RNA) where: Base-Base interactions energy: -299.226 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.276 local terms energy: -146.966330 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 14.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -440.875753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.875753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.639998 (E_RNA) where: Base-Base interactions energy: -306.066 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.089 local terms energy: -150.485597 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 15.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -439.411636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.411636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.298620 (E_RNA) where: Base-Base interactions energy: -313.675 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.085 local terms energy: -140.786577 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 11.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -375.442869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.442869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.921457 (E_RNA) where: Base-Base interactions energy: -267.915 where: short stacking energy: -122.324 Base-Backbone interact. energy: -0.102 local terms energy: -123.904422 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 16.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -420.739097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.739097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.605585 (E_RNA) where: Base-Base interactions energy: -298.633 where: short stacking energy: -129.741 Base-Backbone interact. energy: -0.007 local terms energy: -136.965543 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 14.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -383.136411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.136411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.386731 (E_RNA) where: Base-Base interactions energy: -261.866 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.036 local terms energy: -133.485146 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 12.250 (S_DIST_RNA) chem. 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: -233.672777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.672777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.701271 (E_RNA) where: Base-Base interactions energy: -163.300 where: short stacking energy: -73.343 Base-Backbone interact. energy: 0.953 local terms energy: -94.354398 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 23.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -486.812627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.812627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.740266 (E_RNA) where: Base-Base interactions energy: -334.017 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.012 local terms energy: -168.710614 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 15.928 (S_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: 387 Temperature: 0.950000 Total energy: -452.205081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.205081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.238096 (E_RNA) where: Base-Base interactions energy: -316.378 where: short stacking energy: -140.599 Base-Backbone interact. energy: -0.380 local terms energy: -155.480006 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 20.033 (S_DIST_RNA) chem. 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: -458.028996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.028996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.805576 (E_RNA) where: Base-Base interactions energy: -314.536 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.010 local terms energy: -160.259721 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 16.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -470.717188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.717188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.999340 (E_RNA) where: Base-Base interactions energy: -324.722 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.060 local terms energy: -161.217422 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 15.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -433.795309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.795309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.245970 (E_RNA) where: Base-Base interactions energy: -314.429 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.925 local terms energy: -133.891216 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 15.451 (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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -444.928297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.928297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.632992 (E_RNA) where: Base-Base interactions energy: -312.306 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.102 local terms energy: -147.452802 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 14.705 (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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -399.150620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.150620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.180049 (E_RNA) where: Base-Base interactions energy: -291.664 where: short stacking energy: -127.606 Base-Backbone interact. energy: -0.086 local terms energy: -124.430693 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 17.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -386.997122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.997122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.507216 (E_RNA) where: Base-Base interactions energy: -264.950 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.538 local terms energy: -133.019295 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -342.658471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.658471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.596224 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -107.078 Base-Backbone interact. energy: 0.808 local terms energy: -112.592783 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 16.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -247.644891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.644891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.551410 (E_RNA) where: Base-Base interactions energy: -170.922 where: short stacking energy: -70.065 Base-Backbone interact. energy: -0.311 local terms energy: -108.318095 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 31.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -483.379577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.379577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.507392 (E_RNA) where: Base-Base interactions energy: -340.324 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.056 local terms energy: -157.127172 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 14.128 (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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -468.678868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.678868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.347094 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.488 local terms energy: -163.952530 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 21.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -463.979878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.979878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.943384 (E_RNA) where: Base-Base interactions energy: -323.884 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.030 local terms energy: -154.030131 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 13.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -428.704863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.704863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.643986 (E_RNA) where: Base-Base interactions energy: -292.374 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.068 local terms energy: -152.202374 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 15.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -444.188764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.188764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.571387 (E_RNA) where: Base-Base interactions energy: -299.879 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.107 local terms energy: -157.585750 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 13.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -440.163820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.163820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.025149 (E_RNA) where: Base-Base interactions energy: -308.183 where: short stacking energy: -144.577 Base-Backbone interact. energy: 1.360 local terms energy: -148.202867 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 14.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -416.977569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.977569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.950793 (E_RNA) where: Base-Base interactions energy: -287.351 where: short stacking energy: -129.811 Base-Backbone interact. energy: -0.373 local terms energy: -145.226528 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 15.973 (S_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: -376.823759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.823759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.054186 (E_RNA) where: Base-Base interactions energy: -270.126 where: short stacking energy: -122.603 Base-Backbone interact. energy: -0.758 local terms energy: -127.170466 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 21.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -347.227741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.227741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.641438 (E_RNA) where: Base-Base interactions energy: -238.950 where: short stacking energy: -100.555 Base-Backbone interact. energy: -0.038 local terms energy: -128.653916 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 20.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -226.196638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.196638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.231683 (E_RNA) where: Base-Base interactions energy: -150.532 where: short stacking energy: -80.379 Base-Backbone interact. energy: -0.448 local terms energy: -104.251415 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 29.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -496.773591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.455639 (E_RNA) where: Base-Base interactions energy: -336.358 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.005 local terms energy: -175.092734 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -468.079582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.079582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.275733 (E_RNA) where: Base-Base interactions energy: -329.691 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.127 local terms energy: -164.457659 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 26.196 (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: 389 Temperature: 1.000000 Total energy: -469.178822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.178822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611666 (E_RNA) where: Base-Base interactions energy: -329.941 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.114 local terms energy: -156.924768 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 17.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -432.350573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.350573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.019845 (E_RNA) where: Base-Base interactions energy: -293.304 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.175 local terms energy: -155.540104 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 16.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -447.773429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.773429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.584359 (E_RNA) where: Base-Base interactions energy: -310.536 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.039 local terms energy: -149.009520 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 11.811 (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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -401.846190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.846190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.202031 (E_RNA) where: Base-Base interactions energy: -272.240 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.234 local terms energy: -150.301616 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 20.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -422.321054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.321054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.276577 (E_RNA) where: Base-Base interactions energy: -300.830 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.246 local terms energy: -137.820492 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 15.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -398.984430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.984430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.264120 (E_RNA) where: Base-Base interactions energy: -272.325 where: short stacking energy: -129.924 Base-Backbone interact. energy: -0.006 local terms energy: -145.933432 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 19.280 (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: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -346.520343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.520343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.320291 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.045 local terms energy: -122.763804 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 15.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -233.381853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.381853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.196612 (E_RNA) where: Base-Base interactions energy: -144.669 where: short stacking energy: -54.826 Base-Backbone interact. energy: 0.714 local terms energy: -110.241032 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 20.815 (S_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: 390 Temperature: 0.900000 Total energy: -480.019948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.019948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.114992 (E_RNA) where: Base-Base interactions energy: -332.388 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.104 local terms energy: -165.622978 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 18.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -473.771882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.771882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.812059 (E_RNA) where: Base-Base interactions energy: -332.478 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.055 local terms energy: -155.279372 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 14.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -440.817622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.817622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.440579 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.096 local terms energy: -145.037531 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 12.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -450.222251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.222251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.219279 (E_RNA) where: Base-Base interactions energy: -315.741 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.069 local terms energy: -150.409858 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 15.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -444.689065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.689065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.894676 (E_RNA) where: Base-Base interactions energy: -309.876 where: short stacking energy: -145.125 Base-Backbone interact. energy: 1.664 local terms energy: -151.682033 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 15.206 (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: 390 Temperature: 1.150000 Total energy: -415.907966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.907966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.374026 (E_RNA) where: Base-Base interactions energy: -291.003 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.612 local terms energy: -141.758947 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 17.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -396.145826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.145826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.195026 (E_RNA) where: Base-Base interactions energy: -273.636 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.312 local terms energy: -140.247128 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 18.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -399.677209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.677209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.234681 (E_RNA) where: Base-Base interactions energy: -277.422 where: short stacking energy: -128.992 Base-Backbone interact. energy: -0.009 local terms energy: -137.052913 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 13.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -356.951601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.951601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.509822 (E_RNA) where: Base-Base interactions energy: -261.882 where: short stacking energy: -109.814 Base-Backbone interact. energy: -0.056 local terms energy: -115.700017 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 20.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -259.826533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.826533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.694900 (E_RNA) where: Base-Base interactions energy: -188.161 where: short stacking energy: -77.976 Base-Backbone interact. energy: -1.556 local terms energy: -99.977652 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 29.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -479.525582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.525582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.923301 (E_RNA) where: Base-Base interactions energy: -330.395 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.051 local terms energy: -168.176515 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 18.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -455.945965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.945965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.702164 (E_RNA) where: Base-Base interactions energy: -327.682 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.005 local terms energy: -149.015905 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 20.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -471.738326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.738326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.175727 (E_RNA) where: Base-Base interactions energy: -324.504 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.000 local terms energy: -159.671323 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 12.437 (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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -454.318344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.318344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.217655 (E_RNA) where: Base-Base interactions energy: -320.594 where: short stacking energy: -143.101 Base-Backbone interact. energy: -0.039 local terms energy: -153.608565 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 19.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -452.143582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.143582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.024168 (E_RNA) where: Base-Base interactions energy: -312.679 where: short stacking energy: -136.048 Base-Backbone interact. energy: 0.244 local terms energy: -154.589260 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 14.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -426.678408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.678408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.962886 (E_RNA) where: Base-Base interactions energy: -308.268 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.938 local terms energy: -134.756681 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 17.284 (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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -387.286098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.286098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.439765 (E_RNA) where: Base-Base interactions energy: -266.101 where: short stacking energy: -119.404 Base-Backbone interact. energy: 0.113 local terms energy: -134.451995 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 13.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -427.551405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.551405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.387034 (E_RNA) where: Base-Base interactions energy: -305.322 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.758 local terms energy: -141.817236 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 19.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -381.909391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.909391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.464313 (E_RNA) where: Base-Base interactions energy: -263.917 where: short stacking energy: -118.124 Base-Backbone interact. energy: -0.123 local terms energy: -133.424583 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 15.555 (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: 391 Temperature: 1.350000 Total energy: -250.560401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.560401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.408004 (E_RNA) where: Base-Base interactions energy: -185.329 where: short stacking energy: -78.397 Base-Backbone interact. energy: -0.266 local terms energy: -92.813512 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 27.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -482.358427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.358427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.854566 (E_RNA) where: Base-Base interactions energy: -335.602 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.529 local terms energy: -163.723061 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 17.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -446.660198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.660198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.645551 (E_RNA) where: Base-Base interactions energy: -319.153 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.007 local terms energy: -147.485708 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 19.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -456.980205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.980205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.650633 (E_RNA) where: Base-Base interactions energy: -314.668 where: short stacking energy: -149.037 Base-Backbone interact. energy: 0.694 local terms energy: -157.676049 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 14.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -440.245045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.245045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.926557 (E_RNA) where: Base-Base interactions energy: -308.794 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.003 local terms energy: -149.129748 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 17.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -462.025543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.025543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.240340 (E_RNA) where: Base-Base interactions energy: -335.533 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.009 local terms energy: -143.697910 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 17.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -425.764820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.764820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.037663 (E_RNA) where: Base-Base interactions energy: -304.550 where: short stacking energy: -135.604 Base-Backbone interact. energy: 0.966 local terms energy: -137.453363 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 15.273 (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: 392 Temperature: 1.200000 Total energy: -423.294214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.294214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.663569 (E_RNA) where: Base-Base interactions energy: -298.877 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.092 local terms energy: -136.694776 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 12.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -403.054963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.054963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.338532 (E_RNA) where: Base-Base interactions energy: -288.092 where: short stacking energy: -132.345 Base-Backbone interact. energy: -0.248 local terms energy: -131.997971 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 17.284 (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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -360.166351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.166351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.734830 (E_RNA) where: Base-Base interactions energy: -253.805 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.097 local terms energy: -123.833526 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 17.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -225.609489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.609489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.114204 (E_RNA) where: Base-Base interactions energy: -136.545 where: short stacking energy: -67.159 Base-Backbone interact. energy: 0.053 local terms energy: -120.622824 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 31.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -480.627488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.627488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.570708 (E_RNA) where: Base-Base interactions energy: -333.740 where: short stacking energy: -145.976 Base-Backbone interact. energy: 0.357 local terms energy: -164.187673 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 16.943 (S_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: 393 Temperature: 0.950000 Total energy: -466.467899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.467899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.797130 (E_RNA) where: Base-Base interactions energy: -313.692 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.589 local terms energy: -165.516471 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 13.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -446.683439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.683439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.637399 (E_RNA) where: Base-Base interactions energy: -304.141 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.056 local terms energy: -157.440646 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 14.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -459.771417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.771417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.881139 (E_RNA) where: Base-Base interactions energy: -322.831 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.470 local terms energy: -151.580512 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 15.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -446.243274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.243274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.385465 (E_RNA) where: Base-Base interactions energy: -311.417 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.003 local terms energy: -152.297194 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -432.093336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.093336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.054312 (E_RNA) where: Base-Base interactions energy: -302.173 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.100 local terms energy: -142.781883 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 12.961 (S_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: 393 Temperature: 1.200000 Total energy: -395.807960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.807960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.234018 (E_RNA) where: Base-Base interactions energy: -277.978 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.029 local terms energy: -136.227450 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 18.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -397.246683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.246683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.822937 (E_RNA) where: Base-Base interactions energy: -276.983 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.332 local terms energy: -137.507644 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 17.576 (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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -374.036735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.036735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.294752 (E_RNA) where: Base-Base interactions energy: -252.650 where: short stacking energy: -104.498 Base-Backbone interact. energy: -0.136 local terms energy: -133.508496 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 12.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -237.693048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.693048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.825549 (E_RNA) where: Base-Base interactions energy: -156.398 where: short stacking energy: -70.807 Base-Backbone interact. energy: -1.066 local terms energy: -105.361870 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 25.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -475.946245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.946245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.927521 (E_RNA) where: Base-Base interactions energy: -323.518 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.184 local terms energy: -171.225177 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 18.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -460.957551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.957551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.776982 (E_RNA) where: Base-Base interactions energy: -323.011 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.076 local terms energy: -155.689910 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 17.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -455.889122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.889122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.817886 (E_RNA) where: Base-Base interactions energy: -316.368 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.100 local terms energy: -154.350073 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 14.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -434.436940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.436940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.440951 (E_RNA) where: Base-Base interactions energy: -315.129 where: short stacking energy: -145.297 Base-Backbone interact. energy: 0.310 local terms energy: -141.621741 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 22.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -441.647927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.647927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.603274 (E_RNA) where: Base-Base interactions energy: -317.643 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.438 local terms energy: -138.522867 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 14.955 (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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -442.663220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.663220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.080159 (E_RNA) where: Base-Base interactions energy: -314.636 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.036 local terms energy: -145.610724 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 17.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -384.245101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.245101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.938973 (E_RNA) where: Base-Base interactions energy: -278.144 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.185 local terms energy: -123.609948 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 17.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -392.461006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.461006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.296390 (E_RNA) where: Base-Base interactions energy: -281.294 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.674 local terms energy: -126.340649 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 15.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -415.121767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.121767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.202173 (E_RNA) where: Base-Base interactions energy: -289.993 where: short stacking energy: -124.277 Base-Backbone interact. energy: -0.609 local terms energy: -141.600529 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 17.080 (S_DIST_RNA) chem. 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: -238.004955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.004955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.772564 (E_RNA) where: Base-Base interactions energy: -159.326 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.943 local terms energy: -103.502767 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 25.768 (S_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: 395 Temperature: 0.900000 Total energy: -486.482206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.482206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.444380 (E_RNA) where: Base-Base interactions energy: -336.589 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.020 local terms energy: -162.836119 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 12.962 (S_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: 395 Temperature: 0.950000 Total energy: -452.265153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.265153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.835960 (E_RNA) where: Base-Base interactions energy: -319.701 where: short stacking energy: -148.562 Base-Backbone interact. energy: -0.348 local terms energy: -151.786762 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 19.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -455.408119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.408119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.815141 (E_RNA) where: Base-Base interactions energy: -318.370 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.217 local terms energy: -151.228077 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 14.407 (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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -458.506538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.506538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.221278 (E_RNA) where: Base-Base interactions energy: -318.406 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.870 local terms energy: -156.255364 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 16.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -434.192450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.192450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.843158 (E_RNA) where: Base-Base interactions energy: -306.155 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.167 local terms energy: -145.521464 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 17.651 (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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -425.109808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.109808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.939089 (E_RNA) where: Base-Base interactions energy: -305.775 where: short stacking energy: -129.038 Base-Backbone interact. energy: -0.025 local terms energy: -138.780037 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 17.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -379.457351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.457351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.023680 (E_RNA) where: Base-Base interactions energy: -246.836 where: short stacking energy: -112.845 Base-Backbone interact. energy: -0.281 local terms energy: -149.906138 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 17.566 (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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -406.629073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.629073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.739309 (E_RNA) where: Base-Base interactions energy: -291.021 where: short stacking energy: -127.531 Base-Backbone interact. energy: 0.966 local terms energy: -133.684254 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 17.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -377.525157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.525157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.511007 (E_RNA) where: Base-Base interactions energy: -252.486 where: short stacking energy: -121.809 Base-Backbone interact. energy: 0.085 local terms energy: -139.109845 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 13.986 (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: 395 Temperature: 1.350000 Total energy: -247.607086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.607086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.679450 (E_RNA) where: Base-Base interactions energy: -168.484 where: short stacking energy: -85.519 Base-Backbone interact. energy: 1.087 local terms energy: -102.282731 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 22.072 (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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -469.125050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.125050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.478116 (E_RNA) where: Base-Base interactions energy: -332.926 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.414 local terms energy: -154.138067 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 18.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -480.225966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.225966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.002280 (E_RNA) where: Base-Base interactions energy: -333.784 where: short stacking energy: -147.849 Base-Backbone interact. energy: 1.036 local terms energy: -161.253699 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 13.776 (S_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: 396 Temperature: 1.000000 Total energy: -470.978653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.978653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.619195 (E_RNA) where: Base-Base interactions energy: -317.112 where: short stacking energy: -157.348 Base-Backbone interact. energy: 2.200 local terms energy: -169.707271 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 13.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -437.195840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.195840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.809093 (E_RNA) where: Base-Base interactions energy: -304.401 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.125 local terms energy: -150.283032 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 17.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -439.148265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.148265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.563820 (E_RNA) where: Base-Base interactions energy: -305.032 where: short stacking energy: -127.584 Base-Backbone interact. energy: 0.098 local terms energy: -151.630334 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 17.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -411.155169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.155169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.708039 (E_RNA) where: Base-Base interactions energy: -290.534 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.167 local terms energy: -133.006672 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 12.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -410.413295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.413295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.245659 (E_RNA) where: Base-Base interactions energy: -287.877 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.848 local terms energy: -141.520565 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 19.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -381.430436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.430436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.536742 (E_RNA) where: Base-Base interactions energy: -265.678 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.507 local terms energy: -128.351786 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 13.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -361.462365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.462365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.219940 (E_RNA) where: Base-Base interactions energy: -245.500 where: short stacking energy: -102.298 Base-Backbone interact. energy: -0.005 local terms energy: -134.714643 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 18.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -250.638678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.638678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.023368 (E_RNA) where: Base-Base interactions energy: -187.222 where: short stacking energy: -71.696 Base-Backbone interact. energy: -1.290 local terms energy: -87.511543 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 25.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -479.034925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.034925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.517185 (E_RNA) where: Base-Base interactions energy: -332.907 where: short stacking energy: -147.700 Base-Backbone interact. energy: 0.266 local terms energy: -163.875920 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 17.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -475.352478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.352478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.982243 (E_RNA) where: Base-Base interactions energy: -330.822 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.122 local terms energy: -159.479863 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 13.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -460.231053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.231053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.271397 (E_RNA) where: Base-Base interactions energy: -323.328 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.049 local terms energy: -154.893939 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 18.040 (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: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -454.102937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.102937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.572150 (E_RNA) where: Base-Base interactions energy: -329.903 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.356 local terms energy: -146.313558 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 22.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -428.168910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.168910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.985486 (E_RNA) where: Base-Base interactions energy: -287.778 where: short stacking energy: -128.253 Base-Backbone interact. energy: -0.163 local terms energy: -154.013498 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 12.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -412.685759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.685759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.961395 (E_RNA) where: Base-Base interactions energy: -291.193 where: short stacking energy: -132.525 Base-Backbone interact. energy: -0.093 local terms energy: -136.675464 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 15.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -402.468014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.468014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.126483 (E_RNA) where: Base-Base interactions energy: -283.543 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.596 local terms energy: -133.987418 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 15.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -370.903678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.903678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.083304 (E_RNA) where: Base-Base interactions energy: -256.467 where: short stacking energy: -121.331 Base-Backbone interact. energy: -0.126 local terms energy: -133.490526 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 19.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -377.708722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.708722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.234503 (E_RNA) where: Base-Base interactions energy: -253.235 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.643 local terms energy: -141.356369 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 17.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -239.736680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.736680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.760307 (E_RNA) where: Base-Base interactions energy: -160.773 where: short stacking energy: -74.875 Base-Backbone interact. energy: -1.065 local terms energy: -103.923013 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 26.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -482.348532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.348532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.937652 (E_RNA) where: Base-Base interactions energy: -335.922 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.004 local terms energy: -157.141793 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 10.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -476.648377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.648377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.142255 (E_RNA) where: Base-Base interactions energy: -325.567 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.004 local terms energy: -162.571392 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 11.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -444.682271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.682271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.928784 (E_RNA) where: Base-Base interactions energy: -300.464 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.034 local terms energy: -159.431358 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 15.247 (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: 398 Temperature: 1.050000 Total energy: -448.463016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.463016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.496956 (E_RNA) where: Base-Base interactions energy: -318.724 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.065 local terms energy: -141.707996 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -414.488353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.488353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.335897 (E_RNA) where: Base-Base interactions energy: -298.787 where: short stacking energy: -128.847 Base-Backbone interact. energy: -0.586 local terms energy: -137.973231 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 20.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -400.766092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.766092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.159174 (E_RNA) where: Base-Base interactions energy: -265.764 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.407 local terms energy: -146.988767 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 12.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -379.649760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.649760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.030846 (E_RNA) where: Base-Base interactions energy: -271.889 where: short stacking energy: -123.566 Base-Backbone interact. energy: -0.181 local terms energy: -122.959927 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 15.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -380.352831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.352831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.302010 (E_RNA) where: Base-Base interactions energy: -267.330 where: short stacking energy: -131.284 Base-Backbone interact. energy: -1.328 local terms energy: -134.644648 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 22.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -372.966666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.966666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.840434 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.112 local terms energy: -129.089426 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 14.874 (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: 398 Temperature: 1.350000 Total energy: -257.048546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.048546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.748760 (E_RNA) where: Base-Base interactions energy: -184.616 where: short stacking energy: -86.042 Base-Backbone interact. energy: 0.310 local terms energy: -95.442789 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 22.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -473.557031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.557031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842931 (E_RNA) where: Base-Base interactions energy: -334.314 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.144 local terms energy: -154.404809 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 14.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -467.273486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.273486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.219409 (E_RNA) where: Base-Base interactions energy: -331.084 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.001 local terms energy: -147.135005 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 10.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -457.638349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.638349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.440363 (E_RNA) where: Base-Base interactions energy: -323.769 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.042 local terms energy: -149.629206 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -460.392332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.392332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.431784 (E_RNA) where: Base-Base interactions energy: -319.850 where: short stacking energy: -143.675 Base-Backbone interact. energy: -0.042 local terms energy: -152.540014 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 12.039 (S_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: -428.993112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.993112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.930507 (E_RNA) where: Base-Base interactions energy: -301.624 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.081 local terms energy: -147.287065 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 19.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -400.715209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.715209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.459432 (E_RNA) where: Base-Base interactions energy: -269.803 where: short stacking energy: -124.422 Base-Backbone interact. energy: -0.072 local terms energy: -146.585031 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 15.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -401.592313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.592313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.525484 (E_RNA) where: Base-Base interactions energy: -294.412 where: short stacking energy: -129.634 Base-Backbone interact. energy: -1.246 local terms energy: -125.866698 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 19.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -372.126196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.126196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.282741 (E_RNA) where: Base-Base interactions energy: -249.943 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.176 local terms energy: -138.163076 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 16.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -393.908088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.908088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.852919 (E_RNA) where: Base-Base interactions energy: -268.263 where: short stacking energy: -120.225 Base-Backbone interact. energy: -0.006 local terms energy: -145.823907 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 19.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -238.132463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.132463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.213061 (E_RNA) where: Base-Base interactions energy: -167.813 where: short stacking energy: -84.407 Base-Backbone interact. energy: -0.434 local terms energy: -102.966878 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 33.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -484.740467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.740467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.899752 (E_RNA) where: Base-Base interactions energy: -344.878 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.256 local terms energy: -154.765786 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 15.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -479.964507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.964507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.681903 (E_RNA) where: Base-Base interactions energy: -331.945 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.070 local terms energy: -162.945752 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 14.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -467.035916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.035916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058166 (E_RNA) where: Base-Base interactions energy: -328.542 where: short stacking energy: -152.416 Base-Backbone interact. energy: -0.026 local terms energy: -152.490358 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 14.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -448.409179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.409179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.513079 (E_RNA) where: Base-Base interactions energy: -317.391 where: short stacking energy: -148.297 Base-Backbone interact. energy: -0.052 local terms energy: -144.069527 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 13.104 (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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -425.952564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.952564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.555967 (E_RNA) where: Base-Base interactions energy: -309.728 where: short stacking energy: -140.246 Base-Backbone interact. energy: -0.010 local terms energy: -135.757300 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 17.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -399.165059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.165059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.490398 (E_RNA) where: Base-Base interactions energy: -275.376 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.278 local terms energy: -141.837090 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 18.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -395.097863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.097863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.228612 (E_RNA) where: Base-Base interactions energy: -262.164 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.087 local terms energy: -146.976929 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 14.131 (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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -393.403180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.403180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.154841 (E_RNA) where: Base-Base interactions energy: -286.170 where: short stacking energy: -131.999 Base-Backbone interact. energy: -0.380 local terms energy: -119.605006 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 12.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -369.042521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.042521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.798944 (E_RNA) where: Base-Base interactions energy: -244.756 where: short stacking energy: -109.622 Base-Backbone interact. energy: 1.047 local terms energy: -141.090053 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 15.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -228.017135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.017135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.268015 (E_RNA) where: Base-Base interactions energy: -144.229 where: short stacking energy: -68.780 Base-Backbone interact. energy: 1.080 local terms energy: -116.119192 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 31.251 (S_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: 401 Temperature: 0.900000 Total energy: -491.326558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.326558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.008182 (E_RNA) where: Base-Base interactions energy: -342.406 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.003 local terms energy: -162.599836 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 13.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -469.345319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.345319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.345254 (E_RNA) where: Base-Base interactions energy: -333.952 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.051 local terms energy: -152.342622 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 17.000 (S_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: 401 Temperature: 1.000000 Total energy: -466.580514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.193670 (E_RNA) where: Base-Base interactions energy: -321.050 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.006 local terms energy: -158.138097 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 12.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -432.377949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.377949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.379958 (E_RNA) where: Base-Base interactions energy: -291.311 where: short stacking energy: -138.514 Base-Backbone interact. energy: -0.124 local terms energy: -155.613021 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 13.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -432.551106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.551106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.847437 (E_RNA) where: Base-Base interactions energy: -304.138 where: short stacking energy: -145.203 Base-Backbone interact. energy: 0.135 local terms energy: -147.844714 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 19.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -418.135494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.135494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.893475 (E_RNA) where: Base-Base interactions energy: -287.214 where: short stacking energy: -137.658 Base-Backbone interact. energy: -0.006 local terms energy: -144.674225 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 13.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -394.151198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.151198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.526057 (E_RNA) where: Base-Base interactions energy: -276.929 where: short stacking energy: -128.515 Base-Backbone interact. energy: 0.320 local terms energy: -134.916597 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 17.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -373.868956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.868956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.360088 (E_RNA) where: Base-Base interactions energy: -263.993 where: short stacking energy: -122.990 Base-Backbone interact. energy: 0.264 local terms energy: -128.757325 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 18.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -344.259858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.259858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.220562 (E_RNA) where: Base-Base interactions energy: -237.378 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.151 local terms energy: -119.692246 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 12.961 (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: 401 Temperature: 1.350000 Total energy: -228.844844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.844844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.240752 (E_RNA) where: Base-Base interactions energy: -148.903 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.848 local terms energy: -104.489862 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 25.396 (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: 402 Temperature: 0.900000 Total energy: -488.852943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.852943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.275632 (E_RNA) where: Base-Base interactions energy: -333.784 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.011 local terms energy: -169.896175 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 14.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -468.400341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.400341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.583451 (E_RNA) where: Base-Base interactions energy: -335.053 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.045 local terms energy: -147.665990 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 14.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -454.454066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.454066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.710258 (E_RNA) where: Base-Base interactions energy: -325.109 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.420 local terms energy: -144.181402 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 15.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -449.137327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.137327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.493292 (E_RNA) where: Base-Base interactions energy: -323.434 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.251 local terms energy: -141.265656 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 14.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -446.294884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.294884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.793416 (E_RNA) where: Base-Base interactions energy: -303.226 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.665 local terms energy: -153.902313 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 11.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -416.367162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.367162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.480696 (E_RNA) where: Base-Base interactions energy: -303.784 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.967 local terms energy: -128.729219 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 17.114 (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: 402 Temperature: 1.200000 Total energy: -414.596326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.596326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.988695 (E_RNA) where: Base-Base interactions energy: -296.596 where: short stacking energy: -130.731 Base-Backbone interact. energy: 0.694 local terms energy: -137.415812 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 18.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -367.674789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.674789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.446186 (E_RNA) where: Base-Base interactions energy: -249.361 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.079 local terms energy: -138.331013 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 18.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -371.281058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.281058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.916293 (E_RNA) where: Base-Base interactions energy: -254.966 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.110 local terms energy: -131.840224 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 15.635 (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: 402 Temperature: 1.350000 Total energy: -228.777750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.777750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.169205 (E_RNA) where: Base-Base interactions energy: -153.564 where: short stacking energy: -68.498 Base-Backbone interact. energy: 0.425 local terms energy: -102.030311 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 26.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -490.482256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.482256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.807357 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.092 local terms energy: -169.843088 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 15.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -463.689312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.689312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.008604 (E_RNA) where: Base-Base interactions energy: -315.539 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.002 local terms energy: -161.469111 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 13.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -459.300255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.300255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.370036 (E_RNA) where: Base-Base interactions energy: -313.872 where: short stacking energy: -139.151 Base-Backbone interact. energy: -0.884 local terms energy: -161.614117 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 17.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -447.309558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.309558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.450893 (E_RNA) where: Base-Base interactions energy: -306.233 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.312 local terms energy: -153.906068 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 13.141 (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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -431.995242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.995242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.364046 (E_RNA) where: Base-Base interactions energy: -296.220 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.560 local terms energy: -150.908362 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 15.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -441.219601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.219601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.436729 (E_RNA) where: Base-Base interactions energy: -316.226 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.088 local terms energy: -140.299060 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 15.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -399.178518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.178518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.319748 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.011 local terms energy: -144.655710 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 15.141 (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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -398.065799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.065799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.033144 (E_RNA) where: Base-Base interactions energy: -279.963 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.161 local terms energy: -135.325451 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 16.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -388.429036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.429036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.812306 (E_RNA) where: Base-Base interactions energy: -280.972 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.812 local terms energy: -123.028356 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 16.383 (S_DIST_RNA) chem. 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: -293.465466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.465466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.034091 (E_RNA) where: Base-Base interactions energy: -196.121 where: short stacking energy: -89.164 Base-Backbone interact. energy: -0.372 local terms energy: -114.541566 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 17.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -486.619416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.619416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.274422 (E_RNA) where: Base-Base interactions energy: -322.543 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.241 local terms energy: -173.490438 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 9.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -463.159050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.159050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.332190 (E_RNA) where: Base-Base interactions energy: -328.361 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.314 local terms energy: -147.657636 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 13.173 (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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -476.039333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.039333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.772554 (E_RNA) where: Base-Base interactions energy: -338.617 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.033 local terms energy: -152.122890 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 14.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -455.405239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.405239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.369036 (E_RNA) where: Base-Base interactions energy: -321.704 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.002 local terms energy: -147.044222 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 12.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -445.723886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.723886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.091666 (E_RNA) where: Base-Base interactions energy: -316.335 where: short stacking energy: -146.197 Base-Backbone interact. energy: 1.638 local terms energy: -149.580882 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -396.570322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.570322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.683866 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.295 local terms energy: -146.368300 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 15.114 (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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -411.553764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.553764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.194041 (E_RNA) where: Base-Base interactions energy: -291.424 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.005 local terms energy: -136.765359 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 16.640 (S_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: 404 Temperature: 1.250000 Total energy: -386.055064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.055064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.523297 (E_RNA) where: Base-Base interactions energy: -280.982 where: short stacking energy: -118.599 Base-Backbone interact. energy: -0.008 local terms energy: -121.533179 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 16.468 (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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -406.887751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.887751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.251642 (E_RNA) where: Base-Base interactions energy: -296.967 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.362 local terms energy: -125.922837 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 16.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -302.044783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.044783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.666753 (E_RNA) where: Base-Base interactions energy: -204.163 where: short stacking energy: -94.256 Base-Backbone interact. energy: 0.700 local terms energy: -121.204267 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 22.622 (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: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -486.031992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.031992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.649648 (E_RNA) where: Base-Base interactions energy: -332.900 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.008 local terms energy: -164.741664 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -483.041112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.041112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.885416 (E_RNA) where: Base-Base interactions energy: -334.636 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.066 local terms energy: -162.183603 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -460.984937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.834761 (E_RNA) where: Base-Base interactions energy: -320.832 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.722 local terms energy: -153.842511 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 13.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -444.025881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.025881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.660955 (E_RNA) where: Base-Base interactions energy: -308.256 where: short stacking energy: -136.978 Base-Backbone interact. energy: -0.058 local terms energy: -158.347102 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 22.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -448.884424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.884424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.403546 (E_RNA) where: Base-Base interactions energy: -325.381 where: short stacking energy: -152.340 Base-Backbone interact. energy: 0.905 local terms energy: -139.928195 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 15.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -425.404223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.404223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.821897 (E_RNA) where: Base-Base interactions energy: -294.977 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.001 local terms energy: -144.843800 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 14.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -408.571378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.571378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.693478 (E_RNA) where: Base-Base interactions energy: -286.765 where: short stacking energy: -127.178 Base-Backbone interact. energy: -0.034 local terms energy: -142.362309 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 19.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -388.684455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.684455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.295946 (E_RNA) where: Base-Base interactions energy: -274.568 where: short stacking energy: -128.420 Base-Backbone interact. energy: -0.204 local terms energy: -131.524261 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 17.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -384.096189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.096189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.147159 (E_RNA) where: Base-Base interactions energy: -265.858 where: short stacking energy: -120.194 Base-Backbone interact. energy: 0.555 local terms energy: -139.749185 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 20.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -284.209372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.209372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.389895 (E_RNA) where: Base-Base interactions energy: -200.707 where: short stacking energy: -81.574 Base-Backbone interact. energy: 0.714 local terms energy: -106.397617 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 22.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -492.882302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.882302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.072831 (E_RNA) where: Base-Base interactions energy: -350.345 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.078 local terms energy: -159.649397 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 17.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -475.861470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.861470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.328287 (E_RNA) where: Base-Base interactions energy: -334.877 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.329 local terms energy: -156.122443 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 15.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -467.903119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.903119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.484747 (E_RNA) where: Base-Base interactions energy: -335.367 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.011 local terms energy: -155.207014 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 22.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -458.490540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.490540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.001432 (E_RNA) where: Base-Base interactions energy: -320.211 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.224 local terms energy: -151.565854 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 13.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -442.858923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.858923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.213175 (E_RNA) where: Base-Base interactions energy: -318.804 where: short stacking energy: -148.322 Base-Backbone interact. energy: 0.905 local terms energy: -140.314163 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 15.354 (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: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -418.826800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.826800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.157179 (E_RNA) where: Base-Base interactions energy: -292.031 where: short stacking energy: -128.416 Base-Backbone interact. energy: -0.580 local terms energy: -138.545782 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 12.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -411.004533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.004533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.437272 (E_RNA) where: Base-Base interactions energy: -304.836 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.308 local terms energy: -125.293905 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 19.433 (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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -386.663018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.663018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.235380 (E_RNA) where: Base-Base interactions energy: -264.587 where: short stacking energy: -120.968 Base-Backbone interact. energy: -0.007 local terms energy: -136.642067 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 14.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -390.885601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.885601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.028598 (E_RNA) where: Base-Base interactions energy: -281.062 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.191 local terms energy: -128.775160 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 19.143 (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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -288.511088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.511088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.983055 (E_RNA) where: Base-Base interactions energy: -189.612 where: short stacking energy: -81.509 Base-Backbone interact. energy: -0.287 local terms energy: -120.084951 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 21.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -470.070639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.070639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.968082 (E_RNA) where: Base-Base interactions energy: -329.305 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.277 local terms energy: -157.386275 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 16.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -469.973346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.973346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997751 (E_RNA) where: Base-Base interactions energy: -321.882 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.001 local terms energy: -162.114269 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 14.024 (S_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: 407 Temperature: 1.000000 Total energy: -460.397506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.397506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.431902 (E_RNA) where: Base-Base interactions energy: -318.757 where: short stacking energy: -150.400 Base-Backbone interact. energy: 0.280 local terms energy: -158.360534 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 16.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -452.009464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.009464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.391880 (E_RNA) where: Base-Base interactions energy: -303.493 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.069 local terms energy: -160.829956 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 12.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -450.397435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.397435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.695057 (E_RNA) where: Base-Base interactions energy: -312.421 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.056 local terms energy: -149.218479 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 11.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -425.711847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.711847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.145393 (E_RNA) where: Base-Base interactions energy: -291.139 where: short stacking energy: -135.302 Base-Backbone interact. energy: -0.131 local terms energy: -149.874921 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -411.932270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.932270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.079551 (E_RNA) where: Base-Base interactions energy: -287.323 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.010 local terms energy: -142.747343 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 18.147 (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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -373.986374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.986374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.670787 (E_RNA) where: Base-Base interactions energy: -263.837 where: short stacking energy: -115.507 Base-Backbone interact. energy: -0.233 local terms energy: -132.475574 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 17.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -371.424853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.424853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.865248 (E_RNA) where: Base-Base interactions energy: -258.623 where: short stacking energy: -136.557 Base-Backbone interact. energy: 0.784 local terms energy: -132.314240 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 18.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -301.877348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.877348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.793439 (E_RNA) where: Base-Base interactions energy: -200.449 where: short stacking energy: -80.652 Base-Backbone interact. energy: -0.361 local terms energy: -121.983608 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 20.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -484.151564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.151564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.727578 (E_RNA) where: Base-Base interactions energy: -335.573 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.035 local terms energy: -161.119649 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 12.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -468.832370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.832370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948227 (E_RNA) where: Base-Base interactions energy: -322.564 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.009 local terms energy: -161.374613 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 15.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -470.522625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.522625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.452146 (E_RNA) where: Base-Base interactions energy: -323.731 where: short stacking energy: -152.305 Base-Backbone interact. energy: 0.323 local terms energy: -160.043708 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 12.930 (S_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: 408 Temperature: 1.050000 Total energy: -449.502191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.502191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.117104 (E_RNA) where: Base-Base interactions energy: -312.665 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.060 local terms energy: -150.391652 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 13.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -443.383206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.383206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.599426 (E_RNA) where: Base-Base interactions energy: -309.638 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.003 local terms energy: -147.957816 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 14.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -432.609540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.609540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.680595 (E_RNA) where: Base-Base interactions energy: -304.139 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.002 local terms energy: -142.539780 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 14.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -422.219160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.219160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.504258 (E_RNA) where: Base-Base interactions energy: -293.458 where: short stacking energy: -127.276 Base-Backbone interact. energy: -0.375 local terms energy: -145.671179 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 17.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -360.348944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.348944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.570222 (E_RNA) where: Base-Base interactions energy: -257.373 where: short stacking energy: -120.569 Base-Backbone interact. energy: -0.033 local terms energy: -122.411973 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 19.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -397.339005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.339005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.456620 (E_RNA) where: Base-Base interactions energy: -284.741 where: short stacking energy: -120.814 Base-Backbone interact. energy: -0.223 local terms energy: -129.861714 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 17.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -326.033218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.033218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.013120 (E_RNA) where: Base-Base interactions energy: -242.186 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.711 local terms energy: -103.115791 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 19.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -484.301134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.301134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.515368 (E_RNA) where: Base-Base interactions energy: -335.832 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.010 local terms energy: -161.673618 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 13.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -480.256341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.256341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.216781 (E_RNA) where: Base-Base interactions energy: -333.624 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.003 local terms energy: -160.356446 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 12.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -465.494471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.494471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.172214 (E_RNA) where: Base-Base interactions energy: -325.611 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.011 local terms energy: -154.145441 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 13.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -437.337976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.337976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.105517 (E_RNA) where: Base-Base interactions energy: -292.235 where: short stacking energy: -142.080 Base-Backbone interact. energy: -0.102 local terms energy: -158.767538 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 13.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -444.454007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.454007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.533819 (E_RNA) where: Base-Base interactions energy: -305.868 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.305 local terms energy: -153.361385 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 15.080 (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: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -429.314580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.314580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.690651 (E_RNA) where: Base-Base interactions energy: -303.821 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.046 local terms energy: -140.823865 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -431.230792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.230792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.692541 (E_RNA) where: Base-Base interactions energy: -299.084 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.050 local terms energy: -146.558418 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 14.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -408.593469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.593469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.676774 (E_RNA) where: Base-Base interactions energy: -291.820 where: short stacking energy: -129.594 Base-Backbone interact. energy: -0.468 local terms energy: -130.389482 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 14.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -348.130450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.130450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.062830 (E_RNA) where: Base-Base interactions energy: -250.892 where: short stacking energy: -117.952 Base-Backbone interact. energy: -0.386 local terms energy: -117.785588 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 20.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -307.702010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.702010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.334915 (E_RNA) where: Base-Base interactions energy: -217.378 where: short stacking energy: -102.132 Base-Backbone interact. energy: 1.656 local terms energy: -116.613151 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 24.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -496.205751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.205751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.741501 (E_RNA) where: Base-Base interactions energy: -348.846 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.005 local terms energy: -160.891199 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 13.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -477.172366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.649969 (E_RNA) where: Base-Base interactions energy: -329.219 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.160 local terms energy: -161.271327 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 13.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -464.723421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.723421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.094317 (E_RNA) where: Base-Base interactions energy: -329.543 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.162 local terms energy: -149.389739 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 14.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -429.387218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.387218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.645446 (E_RNA) where: Base-Base interactions energy: -299.366 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.093 local terms energy: -146.185990 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 16.258 (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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -435.724707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.724707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.192796 (E_RNA) where: Base-Base interactions energy: -314.403 where: short stacking energy: -130.064 Base-Backbone interact. energy: -0.211 local terms energy: -140.579034 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 19.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -433.605040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.605040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.141986 (E_RNA) where: Base-Base interactions energy: -310.755 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.477 local terms energy: -136.910286 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 14.537 (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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -426.102991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.102991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.240670 (E_RNA) where: Base-Base interactions energy: -297.851 where: short stacking energy: -126.616 Base-Backbone interact. energy: -0.005 local terms energy: -144.384313 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 16.138 (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: 410 Temperature: 1.250000 Total energy: -376.064366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.064366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.407323 (E_RNA) where: Base-Base interactions energy: -272.735 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.162 local terms energy: -126.509923 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 23.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -394.807921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.807921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.887779 (E_RNA) where: Base-Base interactions energy: -267.717 where: short stacking energy: -125.656 Base-Backbone interact. energy: -0.535 local terms energy: -140.636009 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 14.080 (S_DIST_RNA) chem. 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: -302.008855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.008855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.098741 (E_RNA) where: Base-Base interactions energy: -210.474 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.770 local terms energy: -111.854861 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 21.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -486.531142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.531142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.854905 (E_RNA) where: Base-Base interactions energy: -331.624 where: short stacking energy: -150.522 Base-Backbone interact. energy: 0.365 local terms energy: -168.596401 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 13.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -477.631674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.631674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.994682 (E_RNA) where: Base-Base interactions energy: -330.113 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.005 local terms energy: -161.328928 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 13.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -468.762302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.762302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373902 (E_RNA) where: Base-Base interactions energy: -328.638 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.659 local terms energy: -154.076777 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 14.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -442.700104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.700104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.569852 (E_RNA) where: Base-Base interactions energy: -322.640 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.123 local terms energy: -136.807684 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 16.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -416.817570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.817570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.109063 (E_RNA) where: Base-Base interactions energy: -276.222 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.150 local terms energy: -152.737955 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 12.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -427.599608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.599608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.321654 (E_RNA) where: Base-Base interactions energy: -311.038 where: short stacking energy: -138.714 Base-Backbone interact. energy: 0.736 local terms energy: -134.019555 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 16.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -417.964651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.964651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.150822 (E_RNA) where: Base-Base interactions energy: -283.969 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.054 local terms energy: -152.127694 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 18.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -392.870946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.870946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.954699 (E_RNA) where: Base-Base interactions energy: -278.677 where: short stacking energy: -126.984 Base-Backbone interact. energy: -0.372 local terms energy: -130.905429 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 17.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -362.789254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.789254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.335719 (E_RNA) where: Base-Base interactions energy: -256.847 where: short stacking energy: -119.773 Base-Backbone interact. energy: -0.132 local terms energy: -127.356102 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 21.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -268.417478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.417478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.049621 (E_RNA) where: Base-Base interactions energy: -190.535 where: short stacking energy: -78.951 Base-Backbone interact. energy: -1.034 local terms energy: -101.479999 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 24.632 (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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -488.325421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.325421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.695112 (E_RNA) where: Base-Base interactions energy: -340.669 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.193 local terms energy: -160.832933 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 13.370 (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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -480.785588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.785588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.635444 (E_RNA) where: Base-Base interactions energy: -336.038 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.086 local terms energy: -158.512025 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 13.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -467.371013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.371013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.594429 (E_RNA) where: Base-Base interactions energy: -325.536 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.003 local terms energy: -156.056330 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 14.223 (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: 412 Temperature: 1.050000 Total energy: -454.562910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.562910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.794603 (E_RNA) where: Base-Base interactions energy: -319.080 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.176 local terms energy: -151.538005 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 16.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -433.177974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.177974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.283612 (E_RNA) where: Base-Base interactions energy: -307.264 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.090 local terms energy: -138.929468 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 13.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -416.589453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.589453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.809591 (E_RNA) where: Base-Base interactions energy: -293.448 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.624 local terms energy: -135.737664 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 13.220 (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: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -387.366456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.366456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.539723 (E_RNA) where: Base-Base interactions energy: -253.415 where: short stacking energy: -123.259 Base-Backbone interact. energy: -0.377 local terms energy: -149.746957 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 16.173 (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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -381.035322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.035322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.614350 (E_RNA) where: Base-Base interactions energy: -267.145 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.111 local terms energy: -135.357731 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 21.579 (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: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -331.294562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.294562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.667924 (E_RNA) where: Base-Base interactions energy: -222.362 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.032 local terms energy: -128.273267 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 19.373 (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: 412 Temperature: 1.350000 Total energy: -220.511731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.511731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.667845 (E_RNA) where: Base-Base interactions energy: -135.891 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.443 local terms energy: -109.334536 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 25.156 (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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -489.894578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.894578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.213852 (E_RNA) where: Base-Base interactions energy: -340.994 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.638 local terms energy: -161.581700 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 13.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -477.692981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.692981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.439086 (E_RNA) where: Base-Base interactions energy: -326.973 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.007 local terms energy: -162.459405 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 11.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -461.746039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.746039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.264485 (E_RNA) where: Base-Base interactions energy: -320.915 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.750 local terms energy: -152.599993 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 12.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -456.858103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.858103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.419976 (E_RNA) where: Base-Base interactions energy: -308.832 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.002 local terms energy: -163.585890 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 15.562 (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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -435.917094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.917094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.853096 (E_RNA) where: Base-Base interactions energy: -305.431 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.261 local terms energy: -149.160425 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 18.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -438.675744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.675744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.908746 (E_RNA) where: Base-Base interactions energy: -307.239 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.014 local terms energy: -144.655289 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 13.233 (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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -386.892098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.892098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.561613 (E_RNA) where: Base-Base interactions energy: -258.544 where: short stacking energy: -121.830 Base-Backbone interact. energy: -0.220 local terms energy: -140.797193 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 12.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -402.573383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.573383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.848993 (E_RNA) where: Base-Base interactions energy: -280.509 where: short stacking energy: -136.849 Base-Backbone interact. energy: 2.219 local terms energy: -140.558416 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 16.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -308.552200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.552200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.889183 (E_RNA) where: Base-Base interactions energy: -220.152 where: short stacking energy: -112.957 Base-Backbone interact. energy: 3.665 local terms energy: -113.402565 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 21.337 (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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -251.525326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.525326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.385581 (E_RNA) where: Base-Base interactions energy: -163.469 where: short stacking energy: -82.094 Base-Backbone interact. energy: -0.865 local terms energy: -119.051487 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 31.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -490.355879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.355879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.362685 (E_RNA) where: Base-Base interactions energy: -338.031 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.025 local terms energy: -164.306605 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: 12.007 (S_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: 414 Temperature: 0.950000 Total energy: -463.752914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.752914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.258732 (E_RNA) where: Base-Base interactions energy: -322.091 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.008 local terms energy: -154.159188 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 12.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -479.861735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.861735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.539113 (E_RNA) where: Base-Base interactions energy: -320.748 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.137 local terms energy: -171.653740 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 12.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -468.164603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.164603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.965241 (E_RNA) where: Base-Base interactions energy: -317.784 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.026 local terms energy: -164.155349 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 13.801 (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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -445.923136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.923136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.195646 (E_RNA) where: Base-Base interactions energy: -311.076 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.031 local terms energy: -150.088687 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 15.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -434.118435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.118435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.243706 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.008 local terms energy: -148.307294 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 16.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -360.232118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.232118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.484610 (E_RNA) where: Base-Base interactions energy: -233.536 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.055 local terms energy: -138.894151 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 12.252 (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: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -384.054725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.054725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.308005 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.004 local terms energy: -136.904186 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 19.253 (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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -312.951437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.951437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.701151 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -91.268 Base-Backbone interact. energy: -0.398 local terms energy: -112.157261 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 22.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -240.282597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.282597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.042244 (E_RNA) where: Base-Base interactions energy: -179.904 where: short stacking energy: -84.002 Base-Backbone interact. energy: -0.419 local terms energy: -87.719635 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 27.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -492.215447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.941255 (E_RNA) where: Base-Base interactions energy: -337.772 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.003 local terms energy: -167.335194 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 12.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -474.049677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.049677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.206569 (E_RNA) where: Base-Base interactions energy: -323.271 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.038 local terms energy: -162.896700 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 12.157 (S_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: 415 Temperature: 1.000000 Total energy: -453.159806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.159806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.958608 (E_RNA) where: Base-Base interactions energy: -309.213 where: short stacking energy: -141.000 Base-Backbone interact. energy: -0.002 local terms energy: -159.187307 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 14.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -453.534963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.534963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.918246 (E_RNA) where: Base-Base interactions energy: -318.139 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.141 local terms energy: -149.638510 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 14.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -451.853817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.853817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.115201 (E_RNA) where: Base-Base interactions energy: -308.432 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.014 local terms energy: -157.670021 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 14.261 (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: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -451.350595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.350595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.647520 (E_RNA) where: Base-Base interactions energy: -322.701 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.619 local terms energy: -146.327233 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 18.297 (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: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -385.866105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.866105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.086692 (E_RNA) where: Base-Base interactions energy: -263.939 where: short stacking energy: -121.362 Base-Backbone interact. energy: -0.004 local terms energy: -140.143260 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 18.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -378.730746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.730746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.379730 (E_RNA) where: Base-Base interactions energy: -259.928 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.003 local terms energy: -139.448236 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 20.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -350.553642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.553642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.772716 (E_RNA) where: Base-Base interactions energy: -237.400 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.026 local terms energy: -134.347442 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 21.219 (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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -226.414823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.414823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.893447 (E_RNA) where: Base-Base interactions energy: -153.781 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.502 local terms energy: -102.610365 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 30.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -489.766736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.766736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.398911 (E_RNA) where: Base-Base interactions energy: -341.686 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.056 local terms energy: -163.009133 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 14.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -477.349926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.349926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.564709 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.362 local terms energy: -160.802044 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 14.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -455.069636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.069636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.392293 (E_RNA) where: Base-Base interactions energy: -313.281 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.122 local terms energy: -159.989858 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 18.323 (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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -444.461530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.461530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.984937 (E_RNA) where: Base-Base interactions energy: -320.831 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.207 local terms energy: -138.947750 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 15.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -435.187658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.187658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.381603 (E_RNA) where: Base-Base interactions energy: -299.291 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.002 local terms energy: -151.088528 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 15.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -434.304445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.304445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.183130 (E_RNA) where: Base-Base interactions energy: -295.287 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.057 local terms energy: -152.877830 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 13.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -391.289100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.289100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.736647 (E_RNA) where: Base-Base interactions energy: -268.777 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.009 local terms energy: -137.950332 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 15.448 (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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -372.773325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.773325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.227027 (E_RNA) where: Base-Base interactions energy: -254.386 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.062 local terms energy: -138.779111 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 20.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -385.884671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.884671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.985533 (E_RNA) where: Base-Base interactions energy: -273.336 where: short stacking energy: -120.497 Base-Backbone interact. energy: -0.246 local terms energy: -131.403478 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 19.101 (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: 416 Temperature: 1.350000 Total energy: -225.183116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.183116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.328591 (E_RNA) where: Base-Base interactions energy: -154.010 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.215 local terms energy: -102.103529 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 31.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -493.079858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.079858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.968408 (E_RNA) where: Base-Base interactions energy: -339.149 where: short stacking energy: -165.848 Base-Backbone interact. energy: 0.046 local terms energy: -166.495299 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 11.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -478.655113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.222165 (E_RNA) where: Base-Base interactions energy: -324.948 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.720 local terms energy: -166.553549 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 13.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -436.431577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.431577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.930900 (E_RNA) where: Base-Base interactions energy: -302.459 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.125 local terms energy: -149.633575 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 13.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -449.688431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.688431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.618157 (E_RNA) where: Base-Base interactions energy: -303.686 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.101 local terms energy: -157.831469 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 11.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -421.488993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.488993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.500608 (E_RNA) where: Base-Base interactions energy: -305.899 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.109 local terms energy: -135.492158 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 20.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -404.943882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.943882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.068260 (E_RNA) where: Base-Base interactions energy: -269.648 where: short stacking energy: -120.436 Base-Backbone interact. energy: -0.250 local terms energy: -147.170704 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 12.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -394.899585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.899585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.342907 (E_RNA) where: Base-Base interactions energy: -270.269 where: short stacking energy: -129.925 Base-Backbone interact. energy: 2.344 local terms energy: -142.475137 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 15.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -381.774409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.774409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.834685 (E_RNA) where: Base-Base interactions energy: -264.911 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.003 local terms energy: -131.149496 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 14.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -340.280579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.280579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.093713 (E_RNA) where: Base-Base interactions energy: -236.128 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.034 local terms energy: -121.931726 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 17.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -228.729011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.729011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.303252 (E_RNA) where: Base-Base interactions energy: -154.777 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.562 local terms energy: -107.964534 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 34.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -493.612549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.612549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196168 (E_RNA) where: Base-Base interactions energy: -351.540 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.007 local terms energy: -155.649381 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 13.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -476.570620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.570620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.233338 (E_RNA) where: Base-Base interactions energy: -339.973 where: short stacking energy: -156.614 Base-Backbone interact. energy: 0.250 local terms energy: -150.510872 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 13.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -454.999931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.999931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.182124 (E_RNA) where: Base-Base interactions energy: -313.090 where: short stacking energy: -139.416 Base-Backbone interact. energy: -0.015 local terms energy: -157.933367 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 14.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -431.252587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.252587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.817784 (E_RNA) where: Base-Base interactions energy: -287.095 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.143 local terms energy: -156.926605 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 12.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -426.013301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.013301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.201915 (E_RNA) where: Base-Base interactions energy: -307.836 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.017 local terms energy: -134.348625 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 16.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -424.780895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.780895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.245935 (E_RNA) where: Base-Base interactions energy: -314.855 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.259 local terms energy: -128.132074 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 18.465 (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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -374.129385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.129385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.931511 (E_RNA) where: Base-Base interactions energy: -253.485 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.181 local terms energy: -140.265385 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 19.802 (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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -372.904095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.904095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.021611 (E_RNA) where: Base-Base interactions energy: -246.665 where: short stacking energy: -117.736 Base-Backbone interact. energy: -0.258 local terms energy: -139.098889 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 13.118 (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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -358.811176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.811176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.205345 (E_RNA) where: Base-Base interactions energy: -242.022 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.121 local terms energy: -132.062356 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 15.394 (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: 418 Temperature: 1.350000 Total energy: -230.232790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.232790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.885805 (E_RNA) where: Base-Base interactions energy: -165.563 where: short stacking energy: -76.432 Base-Backbone interact. energy: -1.256 local terms energy: -91.066140 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 27.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -487.588678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.588678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.602462 (E_RNA) where: Base-Base interactions energy: -347.212 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.014 local terms energy: -152.376444 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 12.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -478.793275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.793275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.742020 (E_RNA) where: Base-Base interactions energy: -336.439 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.014 local terms energy: -154.288708 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 11.949 (S_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: 419 Temperature: 1.000000 Total energy: -439.567079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.567079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.457606 (E_RNA) where: Base-Base interactions energy: -315.083 where: short stacking energy: -137.833 Base-Backbone interact. energy: 0.174 local terms energy: -139.548237 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 14.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -442.506861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.506861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.258958 (E_RNA) where: Base-Base interactions energy: -299.583 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.240 local terms energy: -156.435423 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 13.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -442.096252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.096252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.017159 (E_RNA) where: Base-Base interactions energy: -307.196 where: short stacking energy: -134.020 Base-Backbone interact. energy: -1.348 local terms energy: -148.473753 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 14.921 (S_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: 419 Temperature: 1.150000 Total energy: -423.120595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.120595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.740037 (E_RNA) where: Base-Base interactions energy: -316.526 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.050 local terms energy: -127.790275 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 20.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -380.599493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.599493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.093272 (E_RNA) where: Base-Base interactions energy: -265.507 where: short stacking energy: -125.095 Base-Backbone interact. energy: -0.881 local terms energy: -136.705087 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 22.494 (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: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -405.331201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.331201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.710866 (E_RNA) where: Base-Base interactions energy: -270.864 where: short stacking energy: -139.433 Base-Backbone interact. energy: -0.004 local terms energy: -146.842568 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 12.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -376.696849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.696849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.581075 (E_RNA) where: Base-Base interactions energy: -257.604 where: short stacking energy: -130.487 Base-Backbone interact. energy: -0.253 local terms energy: -132.724294 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 13.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -237.556797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.556797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.149759 (E_RNA) where: Base-Base interactions energy: -167.712 where: short stacking energy: -76.385 Base-Backbone interact. energy: -0.143 local terms energy: -98.294400 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -2.789 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 28.593 (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: 420 Temperature: 0.900000 Total energy: -482.187496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.187496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.392677 (E_RNA) where: Base-Base interactions energy: -331.533 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.005 local terms energy: -166.853780 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 16.205 (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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -471.802225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.802225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.186978 (E_RNA) where: Base-Base interactions energy: -316.789 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.001 local terms energy: -170.370460 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 14.385 (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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -434.735511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.735511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.116080 (E_RNA) where: Base-Base interactions energy: -309.184 where: short stacking energy: -136.218 Base-Backbone interact. energy: 0.641 local terms energy: -140.573802 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 14.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -443.961615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.961615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.173346 (E_RNA) where: Base-Base interactions energy: -313.397 where: short stacking energy: -143.030 Base-Backbone interact. energy: -0.022 local terms energy: -143.754487 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 13.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -447.586089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.586089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.227980 (E_RNA) where: Base-Base interactions energy: -305.065 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.141 local terms energy: -155.022715 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 12.642 (S_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: 420 Temperature: 1.150000 Total energy: -426.263130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.263130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.116892 (E_RNA) where: Base-Base interactions energy: -302.529 where: short stacking energy: -152.977 Base-Backbone interact. energy: 5.327 local terms energy: -146.915110 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 17.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -383.025022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.025022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.601890 (E_RNA) where: Base-Base interactions energy: -260.742 where: short stacking energy: -122.737 Base-Backbone interact. energy: -0.140 local terms energy: -140.719210 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 18.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -389.578813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.578813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.792370 (E_RNA) where: Base-Base interactions energy: -261.835 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.126 local terms energy: -140.830845 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 13.214 (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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -384.301454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.301454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.165683 (E_RNA) where: Base-Base interactions energy: -264.524 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.005 local terms energy: -135.001973 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 14.864 (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: 420 Temperature: 1.350000 Total energy: -242.439381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.439381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.625053 (E_RNA) where: Base-Base interactions energy: -169.233 where: short stacking energy: -73.660 Base-Backbone interact. energy: -0.331 local terms energy: -95.061230 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 22.186 (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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -490.056843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.056843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.095393 (E_RNA) where: Base-Base interactions energy: -334.445 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.018 local terms energy: -171.151419 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 15.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -471.866416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.866416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.554949 (E_RNA) where: Base-Base interactions energy: -321.305 where: short stacking energy: -158.725 Base-Backbone interact. energy: 0.011 local terms energy: -164.260433 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 13.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -451.310960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.310960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.834167 (E_RNA) where: Base-Base interactions energy: -323.444 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.299 local terms energy: -143.090955 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 15.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -465.333561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.333561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.094880 (E_RNA) where: Base-Base interactions energy: -333.800 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.051 local terms energy: -146.243734 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 14.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -431.563070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.563070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.470622 (E_RNA) where: Base-Base interactions energy: -311.919 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.015 local terms energy: -131.536711 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 11.908 (S_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: -415.012948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.012948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.847066 (E_RNA) where: Base-Base interactions energy: -305.043 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.117 local terms energy: -133.687018 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 23.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -416.697518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.697518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.323692 (E_RNA) where: Base-Base interactions energy: -297.048 where: short stacking energy: -141.598 Base-Backbone interact. energy: -0.241 local terms energy: -136.348027 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 16.626 (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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -380.127589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.127589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.588684 (E_RNA) where: Base-Base interactions energy: -260.401 where: short stacking energy: -128.347 Base-Backbone interact. energy: -0.007 local terms energy: -135.180162 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 15.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -360.631295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.631295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.424350 (E_RNA) where: Base-Base interactions energy: -259.517 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.045 local terms energy: -113.861447 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. 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: -303.277935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.277935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.516162 (E_RNA) where: Base-Base interactions energy: -196.833 where: short stacking energy: -96.752 Base-Backbone interact. energy: 0.015 local terms energy: -130.698033 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 24.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -485.696010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.696010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.685951 (E_RNA) where: Base-Base interactions energy: -333.695 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.210 local terms energy: -163.781005 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 11.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -474.231683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.231683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.724373 (E_RNA) where: Base-Base interactions energy: -326.734 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.051 local terms energy: -160.938690 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -460.873465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.873465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.072204 (E_RNA) where: Base-Base interactions energy: -319.342 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.007 local terms energy: -163.723164 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 22.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -433.615551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.615551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.385654 (E_RNA) where: Base-Base interactions energy: -316.692 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.138 local terms energy: -132.555657 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 15.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -444.660489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.660489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.410166 (E_RNA) where: Base-Base interactions energy: -312.794 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.234 local terms energy: -144.382425 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 12.750 (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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -411.870160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.870160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.845446 (E_RNA) where: Base-Base interactions energy: -291.315 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.006 local terms energy: -135.524014 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 14.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -401.833709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.833709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.104486 (E_RNA) where: Base-Base interactions energy: -274.005 where: short stacking energy: -127.582 Base-Backbone interact. energy: -0.096 local terms energy: -142.002979 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 14.271 (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: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -410.833190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.833190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.482890 (E_RNA) where: Base-Base interactions energy: -295.778 where: short stacking energy: -130.061 Base-Backbone interact. energy: -0.585 local terms energy: -137.119887 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 22.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -361.561817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.561817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.942168 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -112.434 Base-Backbone interact. energy: -0.097 local terms energy: -121.263699 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 14.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -286.242210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.242210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.340052 (E_RNA) where: Base-Base interactions energy: -198.489 where: short stacking energy: -95.321 Base-Backbone interact. energy: -0.207 local terms energy: -115.643774 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 28.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -491.444382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.444382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.483777 (E_RNA) where: Base-Base interactions energy: -342.305 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.242 local terms energy: -164.936669 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 16.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -477.221018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.221018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.941126 (E_RNA) where: Base-Base interactions energy: -329.089 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.001 local terms energy: -164.851269 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 16.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -466.482780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.482780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108409 (E_RNA) where: Base-Base interactions energy: -332.780 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.010 local terms energy: -151.318540 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 17.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -451.472205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.472205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.698836 (E_RNA) where: Base-Base interactions energy: -310.546 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.020 local terms energy: -154.132258 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 13.227 (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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -418.367132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.367132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.966386 (E_RNA) where: Base-Base interactions energy: -307.807 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.327 local terms energy: -131.171728 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 20.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -403.531980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.531980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.223827 (E_RNA) where: Base-Base interactions energy: -288.070 where: short stacking energy: -131.156 Base-Backbone interact. energy: -0.103 local terms energy: -134.050809 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 18.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -416.136973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.136973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.588689 (E_RNA) where: Base-Base interactions energy: -286.748 where: short stacking energy: -128.102 Base-Backbone interact. energy: 0.123 local terms energy: -145.963619 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 16.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -370.136782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.136782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.215296 (E_RNA) where: Base-Base interactions energy: -264.325 where: short stacking energy: -112.483 Base-Backbone interact. energy: -0.426 local terms energy: -128.463874 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 23.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -352.426483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.426483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.873314 (E_RNA) where: Base-Base interactions energy: -237.946 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.453 local terms energy: -136.318050 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 20.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -288.479295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.479295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.903127 (E_RNA) where: Base-Base interactions energy: -209.680 where: short stacking energy: -96.796 Base-Backbone interact. energy: 0.638 local terms energy: -96.861851 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 17.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -479.499726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.499726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.674427 (E_RNA) where: Base-Base interactions energy: -331.585 where: short stacking energy: -153.913 Base-Backbone interact. energy: -0.126 local terms energy: -161.971416 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 14.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -482.037951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.037951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.827744 (E_RNA) where: Base-Base interactions energy: -334.413 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.086 local terms energy: -161.064235 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 12.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -477.245446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.245446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.967190 (E_RNA) where: Base-Base interactions energy: -341.763 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.048 local terms energy: -149.156850 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 13.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -447.733519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.733519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.934722 (E_RNA) where: Base-Base interactions energy: -313.478 where: short stacking energy: -138.992 Base-Backbone interact. energy: 1.176 local terms energy: -149.632742 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 14.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -416.784919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.784919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.678554 (E_RNA) where: Base-Base interactions energy: -294.916 where: short stacking energy: -125.610 Base-Backbone interact. energy: 0.411 local terms energy: -147.000674 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 20.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -387.955108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.955108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.738868 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.595 local terms energy: -142.647842 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 15.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -371.986034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.986034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.423719 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -124.294 Base-Backbone interact. energy: -0.157 local terms energy: -127.382053 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 16.438 (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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -347.950534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.950534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.206521 (E_RNA) where: Base-Base interactions energy: -244.588 where: short stacking energy: -116.397 Base-Backbone interact. energy: 0.446 local terms energy: -125.064622 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 21.256 (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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -328.111222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.111222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.678307 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -99.340 Base-Backbone interact. energy: 0.009 local terms energy: -109.139863 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 15.567 (S_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: -354.526375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.526375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.769616 (E_RNA) where: Base-Base interactions energy: -234.682 where: short stacking energy: -104.444 Base-Backbone interact. energy: -0.078 local terms energy: -137.010015 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 17.243 (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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -480.694132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.694132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.700953 (E_RNA) where: Base-Base interactions energy: -334.191 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.002 local terms energy: -162.507692 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 16.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -469.820491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.820491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.609986 (E_RNA) where: Base-Base interactions energy: -327.836 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.002 local terms energy: -158.771889 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 16.789 (S_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: 425 Temperature: 1.000000 Total energy: -457.774654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.774654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332971 (E_RNA) where: Base-Base interactions energy: -319.613 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.030 local terms energy: -153.326273 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 14.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -454.587630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.587630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.644561 (E_RNA) where: Base-Base interactions energy: -324.028 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.006 local terms energy: -143.610614 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 13.057 (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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -420.650677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.650677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.581796 (E_RNA) where: Base-Base interactions energy: -282.079 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.623 local terms energy: -154.851187 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 15.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -416.743057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.743057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.062641 (E_RNA) where: Base-Base interactions energy: -295.597 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.070 local terms energy: -137.395462 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 16.320 (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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -400.145076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.145076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.460231 (E_RNA) where: Base-Base interactions energy: -280.933 where: short stacking energy: -132.433 Base-Backbone interact. energy: 1.385 local terms energy: -133.912147 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 13.315 (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: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -381.262769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.262769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.866111 (E_RNA) where: Base-Base interactions energy: -283.024 where: short stacking energy: -134.306 Base-Backbone interact. energy: -1.128 local terms energy: -113.714528 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 16.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -317.497839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.497839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.404695 (E_RNA) where: Base-Base interactions energy: -234.983 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.155 local terms energy: -103.266807 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 20.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -321.831005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.831005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.100361 (E_RNA) where: Base-Base interactions energy: -225.393 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.005 local terms energy: -114.702733 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 18.269 (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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -477.476980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.476980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.409965 (E_RNA) where: Base-Base interactions energy: -330.508 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.003 local terms energy: -161.357371 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 12.933 (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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -473.172633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.172633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.174364 (E_RNA) where: Base-Base interactions energy: -335.277 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.002 local terms energy: -154.924619 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 17.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -450.273142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.273142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.418372 (E_RNA) where: Base-Base interactions energy: -324.846 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.798 local terms energy: -139.774285 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -479.411669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.411669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.640708 (E_RNA) where: Base-Base interactions energy: -332.661 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.020 local terms energy: -162.959456 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 16.229 (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: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -421.139777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.139777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.418091 (E_RNA) where: Base-Base interactions energy: -290.421 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.011 local terms energy: -145.986643 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 15.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -412.083206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.083206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.939845 (E_RNA) where: Base-Base interactions energy: -280.352 where: short stacking energy: -129.127 Base-Backbone interact. energy: -0.070 local terms energy: -145.518309 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 13.857 (S_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: 426 Temperature: 1.200000 Total energy: -402.868318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.868318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.757013 (E_RNA) where: Base-Base interactions energy: -295.090 where: short stacking energy: -135.680 Base-Backbone interact. energy: -0.081 local terms energy: -124.024094 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 15.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -393.628218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.628218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.929804 (E_RNA) where: Base-Base interactions energy: -280.397 where: short stacking energy: -120.924 Base-Backbone interact. energy: 2.148 local terms energy: -129.680502 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 14.302 (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: 426 Temperature: 1.300000 Total energy: -358.175440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.175440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.328575 (E_RNA) where: Base-Base interactions energy: -250.399 where: short stacking energy: -124.729 Base-Backbone interact. energy: 0.270 local terms energy: -126.198973 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 18.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -307.779666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.779666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.916761 (E_RNA) where: Base-Base interactions energy: -225.230 where: short stacking energy: -94.546 Base-Backbone interact. energy: -0.821 local terms energy: -100.865285 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 19.137 (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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -490.128609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.892171 (E_RNA) where: Base-Base interactions energy: -335.777 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.006 local terms energy: -168.109361 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 13.764 (S_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: 427 Temperature: 0.950000 Total energy: -461.162303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.162303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.538088 (E_RNA) where: Base-Base interactions energy: -318.086 where: short stacking energy: -137.094 Base-Backbone interact. energy: 2.059 local terms energy: -161.651101 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 16.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -468.114125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.114125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.867306 (E_RNA) where: Base-Base interactions energy: -312.818 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.023 local terms energy: -167.026429 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -46.875 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: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -458.004519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.004519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.699569 (E_RNA) where: Base-Base interactions energy: -323.418 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.293 local terms energy: -147.989232 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 13.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -419.753559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.753559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.462252 (E_RNA) where: Base-Base interactions energy: -289.737 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.437 local terms energy: -144.618218 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 14.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -436.406028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.406028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.901745 (E_RNA) where: Base-Base interactions energy: -306.280 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.033 local terms energy: -147.588559 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 17.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -409.166192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.166192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.823394 (E_RNA) where: Base-Base interactions energy: -289.670 where: short stacking energy: -137.119 Base-Backbone interact. energy: -0.016 local terms energy: -133.136932 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 13.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -368.102700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.102700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.521577 (E_RNA) where: Base-Base interactions energy: -254.222 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.059 local terms energy: -135.240291 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 21.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -359.526467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.526467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.352172 (E_RNA) where: Base-Base interactions energy: -249.568 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.602 local terms energy: -132.182344 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 22.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -290.290396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.290396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.416845 (E_RNA) where: Base-Base interactions energy: -213.821 where: short stacking energy: -82.666 Base-Backbone interact. energy: -0.521 local terms energy: -96.074851 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 20.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -482.449637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.449637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042306 (E_RNA) where: Base-Base interactions energy: -333.257 where: short stacking energy: -148.499 Base-Backbone interact. energy: -0.002 local terms energy: -162.783112 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 13.593 (S_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: 428 Temperature: 0.950000 Total energy: -459.143366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.143366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.639209 (E_RNA) where: Base-Base interactions energy: -327.908 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.167 local terms energy: -148.563696 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 17.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -462.680860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.680860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.940882 (E_RNA) where: Base-Base interactions energy: -316.917 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.033 local terms energy: -158.990304 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 13.260 (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: 428 Temperature: 1.050000 Total energy: -453.153534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.153534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.545050 (E_RNA) where: Base-Base interactions energy: -311.873 where: short stacking energy: -137.142 Base-Backbone interact. energy: -0.415 local terms energy: -157.257367 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 16.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -433.946926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.946926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411021 (E_RNA) where: Base-Base interactions energy: -297.142 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.602 local terms energy: -155.666729 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 19.464 (S_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: 428 Temperature: 1.150000 Total energy: -446.922312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.922312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.620861 (E_RNA) where: Base-Base interactions energy: -319.827 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.009 local terms energy: -141.784147 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 14.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -403.510273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.510273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.284698 (E_RNA) where: Base-Base interactions energy: -271.797 where: short stacking energy: -128.238 Base-Backbone interact. energy: -0.013 local terms energy: -148.475475 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 16.774 (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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -357.328867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.599477 (E_RNA) where: Base-Base interactions energy: -252.329 where: short stacking energy: -110.539 Base-Backbone interact. energy: -0.646 local terms energy: -120.624803 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -329.259096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.259096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.767720 (E_RNA) where: Base-Base interactions energy: -242.774 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.002 local terms energy: -111.990977 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 25.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -324.821690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.821690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871920 (E_RNA) where: Base-Base interactions energy: -216.659 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.619 local terms energy: -125.593839 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 18.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -480.424801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.424801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.681027 (E_RNA) where: Base-Base interactions energy: -333.689 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.001 local terms energy: -160.775723 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 13.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -444.490002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.490002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.318704 (E_RNA) where: Base-Base interactions energy: -321.169 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.006 local terms energy: -143.143637 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 19.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -457.172999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.172999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.283296 (E_RNA) where: Base-Base interactions energy: -317.951 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.019 local terms energy: -158.313630 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 19.110 (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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -433.017727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.017727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.361483 (E_RNA) where: Base-Base interactions energy: -308.386 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.153 local terms energy: -142.821904 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 18.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -457.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.096281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.439785 (E_RNA) where: Base-Base interactions energy: -316.366 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.001 local terms energy: -156.073687 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 15.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -443.908611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.908611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.275059 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.008 local terms energy: -142.990092 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 12.366 (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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -408.723775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.723775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.038051 (E_RNA) where: Base-Base interactions energy: -289.411 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.076 local terms energy: -129.551426 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -369.790645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.790645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.165391 (E_RNA) where: Base-Base interactions energy: -250.354 where: short stacking energy: -111.077 Base-Backbone interact. energy: -0.293 local terms energy: -136.518559 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 17.375 (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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -330.313606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.313606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.115544 (E_RNA) where: Base-Base interactions energy: -222.372 where: short stacking energy: -107.468 Base-Backbone interact. energy: -0.198 local terms energy: -125.545847 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 17.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -372.252972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.252972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.684613 (E_RNA) where: Base-Base interactions energy: -246.721 where: short stacking energy: -124.741 Base-Backbone interact. energy: -1.442 local terms energy: -138.521520 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 14.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -492.485969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.485969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.052515 (E_RNA) where: Base-Base interactions energy: -345.698 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.216 local terms energy: -160.139107 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 13.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -471.486501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.486501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.359655 (E_RNA) where: Base-Base interactions energy: -336.569 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.042 local terms energy: -149.958673 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 14.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -452.737541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.737541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.728897 (E_RNA) where: Base-Base interactions energy: -317.489 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.137 local terms energy: -152.102759 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 16.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -430.707271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.707271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.175966 (E_RNA) where: Base-Base interactions energy: -301.422 where: short stacking energy: -135.721 Base-Backbone interact. energy: -0.003 local terms energy: -145.751243 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 16.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -460.932309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.932309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.993809 (E_RNA) where: Base-Base interactions energy: -319.493 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.019 local terms energy: -156.481924 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 15.062 (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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -432.122577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.122577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.006557 (E_RNA) where: Base-Base interactions energy: -305.736 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.006 local terms energy: -138.838622 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 11.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -425.657548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.657548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.983774 (E_RNA) where: Base-Base interactions energy: -292.447 where: short stacking energy: -138.173 Base-Backbone interact. energy: -0.002 local terms energy: -148.534911 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 15.326 (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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -385.825776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.825776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.197428 (E_RNA) where: Base-Base interactions energy: -280.517 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.482 local terms energy: -118.198846 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 13.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -361.363856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.363856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.553280 (E_RNA) where: Base-Base interactions energy: -252.854 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.447 local terms energy: -129.251706 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 21.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -379.597935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.597935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.173473 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -129.076 Base-Backbone interact. energy: -0.012 local terms energy: -129.103032 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 17.576 (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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -483.141689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.141689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.085117 (E_RNA) where: Base-Base interactions energy: -337.169 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.001 local terms energy: -161.914844 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 15.943 (S_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: 431 Temperature: 0.950000 Total energy: -459.980992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.980992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426010 (E_RNA) where: Base-Base interactions energy: -328.808 where: short stacking energy: -145.921 Base-Backbone interact. energy: -0.042 local terms energy: -145.011928 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 13.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -474.507781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.507781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.831360 (E_RNA) where: Base-Base interactions energy: -328.120 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.001 local terms energy: -161.710294 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 15.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -457.870600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.870600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.110010 (E_RNA) where: Base-Base interactions energy: -317.335 where: short stacking energy: -148.018 Base-Backbone interact. energy: -0.007 local terms energy: -151.767976 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 11.239 (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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -429.900587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.900587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.440375 (E_RNA) where: Base-Base interactions energy: -302.846 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.156 local terms energy: -141.437709 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 14.540 (S_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: 431 Temperature: 1.150000 Total energy: -428.105505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.105505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.292474 (E_RNA) where: Base-Base interactions energy: -293.837 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.650 local terms energy: -144.805408 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -409.853894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.853894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.036414 (E_RNA) where: Base-Base interactions energy: -270.823 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.040 local terms energy: -152.173618 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 13.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -397.521356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.521356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.614477 (E_RNA) where: Base-Base interactions energy: -283.836 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.244 local terms energy: -135.534758 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 22.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -368.401948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.401948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.067180 (E_RNA) where: Base-Base interactions energy: -259.783 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.181 local terms energy: -124.102938 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 15.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -344.659066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.659066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.318354 (E_RNA) where: Base-Base interactions energy: -216.479 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.167 local terms energy: -143.672073 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 15.659 (S_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: 432 Temperature: 0.900000 Total energy: -481.604455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.604455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.321992 (E_RNA) where: Base-Base interactions energy: -328.148 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.274 local terms energy: -165.899925 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 12.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -479.854438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.854438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.831662 (E_RNA) where: Base-Base interactions energy: -323.344 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.000 local terms energy: -167.487184 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -474.593685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.593685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.541256 (E_RNA) where: Base-Base interactions energy: -327.838 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.076 local terms energy: -159.627753 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 12.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -468.694582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.694582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.923983 (E_RNA) where: Base-Base interactions energy: -333.330 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.021 local terms energy: -147.572626 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 12.229 (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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -439.392774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.392774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.531586 (E_RNA) where: Base-Base interactions energy: -305.648 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.693 local terms energy: -146.190131 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 13.139 (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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -402.389759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.389759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.978112 (E_RNA) where: Base-Base interactions energy: -283.825 where: short stacking energy: -127.613 Base-Backbone interact. energy: -0.493 local terms energy: -134.659889 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -405.668667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.668667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.367109 (E_RNA) where: Base-Base interactions energy: -291.927 where: short stacking energy: -128.399 Base-Backbone interact. energy: -0.080 local terms energy: -133.360723 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 19.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -391.537848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.537848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.528334 (E_RNA) where: Base-Base interactions energy: -271.352 where: short stacking energy: -131.761 Base-Backbone interact. energy: -0.249 local terms energy: -134.706006 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -371.164972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.164972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.012781 (E_RNA) where: Base-Base interactions energy: -256.841 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.189 local terms energy: -128.982869 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 14.848 (S_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: 432 Temperature: 1.350000 Total energy: -347.017727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.017727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.436787 (E_RNA) where: Base-Base interactions energy: -242.745 where: short stacking energy: -108.078 Base-Backbone interact. energy: -0.114 local terms energy: -124.577985 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 20.419 (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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -493.614520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.614520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.112733 (E_RNA) where: Base-Base interactions energy: -347.212 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.358 local terms energy: -163.969600 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 16.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -474.176851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.176851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.470839 (E_RNA) where: Base-Base interactions energy: -325.663 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.079 local terms energy: -163.216660 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 14.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -472.315368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.315368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.657712 (E_RNA) where: Base-Base interactions energy: -328.700 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.330 local terms energy: -155.628311 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 12.342 (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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -439.744384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.744384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.614144 (E_RNA) where: Base-Base interactions energy: -308.032 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.012 local terms energy: -146.570159 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 14.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -453.607517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.607517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.137741 (E_RNA) where: Base-Base interactions energy: -314.657 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.008 local terms energy: -151.472099 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -417.084351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.084351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.943788 (E_RNA) where: Base-Base interactions energy: -293.415 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.068 local terms energy: -141.460977 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 17.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -406.487250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.487250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.599399 (E_RNA) where: Base-Base interactions energy: -285.205 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.002 local terms energy: -141.392243 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 20.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -368.397212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.397212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.772008 (E_RNA) where: Base-Base interactions energy: -259.799 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.077 local terms energy: -129.895847 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 21.375 (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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -361.516207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.516207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.387753 (E_RNA) where: Base-Base interactions energy: -251.414 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.589 local terms energy: -125.384765 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 15.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -363.945526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.945526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.868022 (E_RNA) where: Base-Base interactions energy: -261.879 where: short stacking energy: -120.278 Base-Backbone interact. energy: -0.097 local terms energy: -125.892202 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 23.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -478.937145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.937145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.980294 (E_RNA) where: Base-Base interactions energy: -330.192 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.003 local terms energy: -161.784608 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 13.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -478.695441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.695441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.754758 (E_RNA) where: Base-Base interactions energy: -346.100 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.129 local terms energy: -149.917481 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 16.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -468.948134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.948134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.004309 (E_RNA) where: Base-Base interactions energy: -327.306 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.043 local terms energy: -153.655555 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 12.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -439.261596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.261596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.227982 (E_RNA) where: Base-Base interactions energy: -298.135 where: short stacking energy: -136.268 Base-Backbone interact. energy: -0.023 local terms energy: -157.070018 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 15.966 (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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -425.217865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.217865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.703699 (E_RNA) where: Base-Base interactions energy: -301.819 where: short stacking energy: -140.630 Base-Backbone interact. energy: -0.002 local terms energy: -140.882634 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 17.486 (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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -465.442281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.442281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.335798 (E_RNA) where: Base-Base interactions energy: -319.757 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.026 local terms energy: -157.553382 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 11.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -392.556737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.556737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.253910 (E_RNA) where: Base-Base interactions energy: -286.310 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.284 local terms energy: -121.659669 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 15.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -363.872146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.872146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.674223 (E_RNA) where: Base-Base interactions energy: -242.499 where: short stacking energy: -117.421 Base-Backbone interact. energy: 0.344 local terms energy: -136.518516 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 14.802 (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: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -388.653793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.653793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.924712 (E_RNA) where: Base-Base interactions energy: -282.402 where: short stacking energy: -131.620 Base-Backbone interact. energy: -0.104 local terms energy: -119.418575 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 13.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -325.076390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.076390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.609425 (E_RNA) where: Base-Base interactions energy: -212.088 where: short stacking energy: -99.590 Base-Backbone interact. energy: -0.086 local terms energy: -134.435236 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 21.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -491.646674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.646674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977430 (E_RNA) where: Base-Base interactions energy: -337.990 where: short stacking energy: -151.224 Base-Backbone interact. energy: -0.489 local terms energy: -166.498442 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 13.331 (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: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -479.430239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.430239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.822068 (E_RNA) where: Base-Base interactions energy: -330.594 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.021 local terms energy: -164.207397 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 15.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -461.646299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.646299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.502237 (E_RNA) where: Base-Base interactions energy: -325.516 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.077 local terms energy: -150.908524 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 14.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -440.067511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.067511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.928993 (E_RNA) where: Base-Base interactions energy: -299.791 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.034 local terms energy: -156.103726 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -424.850178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.850178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.256714 (E_RNA) where: Base-Base interactions energy: -296.775 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.174 local terms energy: -142.307626 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 14.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -446.510566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.510566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.795669 (E_RNA) where: Base-Base interactions energy: -316.438 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.402 local terms energy: -142.955616 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 13.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -401.838024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.838024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.746339 (E_RNA) where: Base-Base interactions energy: -291.485 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.484 local terms energy: -126.777151 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 16.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -394.768831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.768831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.279262 (E_RNA) where: Base-Base interactions energy: -280.337 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.027 local terms energy: -130.915518 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 16.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -351.271642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.271642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.251252 (E_RNA) where: Base-Base interactions energy: -240.985 where: short stacking energy: -110.474 Base-Backbone interact. energy: -0.305 local terms energy: -127.961384 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 17.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -324.933293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.933293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.524581 (E_RNA) where: Base-Base interactions energy: -219.570 where: short stacking energy: -104.358 Base-Backbone interact. energy: -0.182 local terms energy: -130.772711 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 25.591 (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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -492.730540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.730540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.963165 (E_RNA) where: Base-Base interactions energy: -336.559 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.356 local terms energy: -169.048540 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 13.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -473.288089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.288089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.355799 (E_RNA) where: Base-Base interactions energy: -331.716 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.562 local terms energy: -157.077994 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 16.068 (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: 436 Temperature: 1.000000 Total energy: -472.577494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.577494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.921102 (E_RNA) where: Base-Base interactions energy: -335.384 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.260 local terms energy: -151.276976 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 14.344 (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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -438.190811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.190811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.941726 (E_RNA) where: Base-Base interactions energy: -303.743 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.001 local terms energy: -149.197230 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 14.751 (S_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: 436 Temperature: 1.100000 Total energy: -424.206686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.206686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.684745 (E_RNA) where: Base-Base interactions energy: -306.961 where: short stacking energy: -146.868 Base-Backbone interact. energy: -0.053 local terms energy: -132.670911 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 15.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -420.197369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.197369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.671253 (E_RNA) where: Base-Base interactions energy: -304.867 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.009 local terms energy: -134.795238 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 19.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -392.317485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.317485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.280572 (E_RNA) where: Base-Base interactions energy: -276.392 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.220 local terms energy: -129.669182 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 13.963 (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: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -387.384821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.384821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.413006 (E_RNA) where: Base-Base interactions energy: -275.308 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.092 local terms energy: -129.013270 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 17.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -344.007498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.007498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.411364 (E_RNA) where: Base-Base interactions energy: -250.408 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.066 local terms energy: -117.937655 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 24.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -375.388808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.388808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.580376 (E_RNA) where: Base-Base interactions energy: -259.904 where: short stacking energy: -125.564 Base-Backbone interact. energy: 2.449 local terms energy: -135.125944 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 17.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -493.118534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.118534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.041588 (E_RNA) where: Base-Base interactions energy: -346.557 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.009 local terms energy: -161.474864 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 14.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -465.511730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.511730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.237096 (E_RNA) where: Base-Base interactions energy: -323.756 where: short stacking energy: -144.018 Base-Backbone interact. energy: 0.811 local terms energy: -159.292518 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 16.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -468.336766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.336766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.267552 (E_RNA) where: Base-Base interactions energy: -325.074 where: short stacking energy: -151.773 Base-Backbone interact. energy: 0.051 local terms energy: -158.244438 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 14.931 (S_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: 437 Temperature: 1.050000 Total energy: -454.107505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.107505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.183716 (E_RNA) where: Base-Base interactions energy: -315.270 where: short stacking energy: -145.950 Base-Backbone interact. energy: -0.102 local terms energy: -153.811740 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 15.076 (S_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: 437 Temperature: 1.100000 Total energy: -445.351353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.351353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.412699 (E_RNA) where: Base-Base interactions energy: -305.078 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.007 local terms energy: -150.327345 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 10.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -424.803309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.803309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.305001 (E_RNA) where: Base-Base interactions energy: -308.927 where: short stacking energy: -128.906 Base-Backbone interact. energy: -0.005 local terms energy: -135.373233 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 19.502 (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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -395.958786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.958786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.584807 (E_RNA) where: Base-Base interactions energy: -263.875 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.007 local terms energy: -144.702641 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 12.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -379.417889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.417889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.440632 (E_RNA) where: Base-Base interactions energy: -274.832 where: short stacking energy: -114.489 Base-Backbone interact. energy: 0.167 local terms energy: -124.775330 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 20.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -360.882151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.882151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.805771 (E_RNA) where: Base-Base interactions energy: -262.938 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.005 local terms energy: -116.862805 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 18.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -369.609310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.609310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.148081 (E_RNA) where: Base-Base interactions energy: -247.773 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.635 local terms energy: -138.740367 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 17.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -481.726091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.726091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.101386 (E_RNA) where: Base-Base interactions energy: -336.087 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.019 local terms energy: -162.995259 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 17.375 (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: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -479.707008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.707008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181827 (E_RNA) where: Base-Base interactions energy: -324.971 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.010 local terms energy: -168.283517 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 13.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -471.156684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.156684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.621205 (E_RNA) where: Base-Base interactions energy: -321.095 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.003 local terms energy: -165.522757 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 15.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -434.780664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.780664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.480770 (E_RNA) where: Base-Base interactions energy: -308.419 where: short stacking energy: -148.188 Base-Backbone interact. energy: -0.039 local terms energy: -147.025971 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 19.700 (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: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -446.396324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.396324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.903319 (E_RNA) where: Base-Base interactions energy: -305.787 where: short stacking energy: -135.732 Base-Backbone interact. energy: -0.039 local terms energy: -154.077656 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 13.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -422.895427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.895427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.685787 (E_RNA) where: Base-Base interactions energy: -292.157 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.019 local terms energy: -143.509341 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 12.790 (S_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: 438 Temperature: 1.200000 Total energy: -403.346816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.346816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.545132 (E_RNA) where: Base-Base interactions energy: -292.977 where: short stacking energy: -125.054 Base-Backbone interact. energy: -0.102 local terms energy: -126.466127 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 16.198 (S_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: -385.647022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.647022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.877791 (E_RNA) where: Base-Base interactions energy: -263.809 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.097 local terms energy: -135.971308 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 14.231 (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: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -365.860978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.860978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.575076 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -115.891 Base-Backbone interact. energy: 0.500 local terms energy: -130.709046 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 19.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -363.542605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.542605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.420287 (E_RNA) where: Base-Base interactions energy: -261.675 where: short stacking energy: -107.292 Base-Backbone interact. energy: -0.006 local terms energy: -120.739057 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 18.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -489.145564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.145564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.073678 (E_RNA) where: Base-Base interactions energy: -344.797 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.012 local terms energy: -161.264418 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 16.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -488.611397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.611397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.409701 (E_RNA) where: Base-Base interactions energy: -342.111 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.005 local terms energy: -160.293500 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 13.798 (S_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: 439 Temperature: 1.000000 Total energy: -475.429336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.429336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.904061 (E_RNA) where: Base-Base interactions energy: -319.860 where: short stacking energy: -144.491 Base-Backbone interact. energy: 1.127 local terms energy: -171.171146 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 14.475 (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: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -445.947869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.947869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.560983 (E_RNA) where: Base-Base interactions energy: -313.786 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.091 local terms energy: -144.684127 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 12.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -437.370700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.370700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.795023 (E_RNA) where: Base-Base interactions energy: -303.287 where: short stacking energy: -130.438 Base-Backbone interact. energy: 1.842 local terms energy: -149.350516 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 13.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -414.388022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.388022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.544730 (E_RNA) where: Base-Base interactions energy: -286.524 where: short stacking energy: -127.944 Base-Backbone interact. energy: -0.156 local terms energy: -147.865234 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 20.157 (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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -417.752444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.752444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.164516 (E_RNA) where: Base-Base interactions energy: -288.182 where: short stacking energy: -136.251 Base-Backbone interact. energy: -0.027 local terms energy: -142.955670 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 13.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -352.399337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.399337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.003899 (E_RNA) where: Base-Base interactions energy: -240.344 where: short stacking energy: -109.270 Base-Backbone interact. energy: -0.143 local terms energy: -127.517027 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 15.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -357.290372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.290372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.895072 (E_RNA) where: Base-Base interactions energy: -243.426 where: short stacking energy: -110.175 Base-Backbone interact. energy: -0.060 local terms energy: -130.408404 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 16.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -345.801910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.801910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.149279 (E_RNA) where: Base-Base interactions energy: -235.649 where: short stacking energy: -119.390 Base-Backbone interact. energy: -0.210 local terms energy: -128.289521 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 18.347 (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: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -492.383432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.383432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.687223 (E_RNA) where: Base-Base interactions energy: -347.540 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.044 local terms energy: -158.102754 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 13.304 (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: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -478.406401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.406401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.182398 (E_RNA) where: Base-Base interactions energy: -330.669 where: short stacking energy: -146.929 Base-Backbone interact. energy: -0.023 local terms energy: -161.489564 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 13.776 (S_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: -468.358378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.358378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.258797 (E_RNA) where: Base-Base interactions energy: -331.119 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.221 local terms energy: -149.954916 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 12.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -460.321859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.321859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.816508 (E_RNA) where: Base-Base interactions energy: -326.346 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.166 local terms energy: -151.304598 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 17.495 (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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -446.116125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.116125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.916297 (E_RNA) where: Base-Base interactions energy: -309.081 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.041 local terms energy: -149.793709 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -432.891641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.891641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.374377 (E_RNA) where: Base-Base interactions energy: -306.632 where: short stacking energy: -136.708 Base-Backbone interact. energy: -0.837 local terms energy: -138.905164 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 13.483 (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: 440 Temperature: 1.200000 Total energy: -417.898214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.898214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.590986 (E_RNA) where: Base-Base interactions energy: -283.195 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.064 local terms energy: -148.331880 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 13.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -403.637314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.637314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.308671 (E_RNA) where: Base-Base interactions energy: -292.312 where: short stacking energy: -140.101 Base-Backbone interact. energy: 0.547 local terms energy: -130.544127 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 18.671 (S_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: 440 Temperature: 1.300000 Total energy: -359.197788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.197788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.805013 (E_RNA) where: Base-Base interactions energy: -249.910 where: short stacking energy: -117.665 Base-Backbone interact. energy: 0.250 local terms energy: -123.144863 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 13.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -330.410948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.410948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.659270 (E_RNA) where: Base-Base interactions energy: -235.697 where: short stacking energy: -115.256 Base-Backbone interact. energy: -0.268 local terms energy: -108.694159 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 14.248 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -493.441495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.441495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.773308 (E_RNA) where: Base-Base interactions energy: -349.433 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.003 local terms energy: -158.336840 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 14.332 (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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -481.443166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.986550 (E_RNA) where: Base-Base interactions energy: -334.266 where: short stacking energy: -149.722 Base-Backbone interact. energy: -0.005 local terms energy: -160.715548 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 13.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -470.225874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.225874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.365337 (E_RNA) where: Base-Base interactions energy: -331.721 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.005 local terms energy: -152.639665 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 14.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -452.668908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.668908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.017889 (E_RNA) where: Base-Base interactions energy: -316.800 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.005 local terms energy: -152.396342 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 16.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -410.203258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.203258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.786745 (E_RNA) where: Base-Base interactions energy: -281.407 where: short stacking energy: -127.273 Base-Backbone interact. energy: 1.039 local terms energy: -145.418254 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 15.583 (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: 441 Temperature: 1.150000 Total energy: -431.522869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.522869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.509985 (E_RNA) where: Base-Base interactions energy: -319.087 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.011 local terms energy: -125.412348 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -397.685839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.685839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.133005 (E_RNA) where: Base-Base interactions energy: -302.350 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.769 local terms energy: -115.013771 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 20.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -365.748412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.748412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.465827 (E_RNA) where: Base-Base interactions energy: -260.802 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.441 local terms energy: -120.223286 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 15.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -354.753412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.753412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.961496 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -122.129 Base-Backbone interact. energy: 0.257 local terms energy: -117.900309 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 13.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -315.373705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.373705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.659729 (E_RNA) where: Base-Base interactions energy: -227.901 where: short stacking energy: -98.923 Base-Backbone interact. energy: 1.320 local terms energy: -109.078807 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 20.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -484.091051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.091051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.298928 (E_RNA) where: Base-Base interactions energy: -335.142 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.221 local terms energy: -162.936697 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 14.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -476.505787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.505787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.510710 (E_RNA) where: Base-Base interactions energy: -329.225 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.206 local terms energy: -160.079720 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 13.005 (S_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: 442 Temperature: 1.000000 Total energy: -468.950612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.950612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.161052 (E_RNA) where: Base-Base interactions energy: -327.167 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.014 local terms energy: -156.979546 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 15.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -461.273054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.273054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.121778 (E_RNA) where: Base-Base interactions energy: -312.747 where: short stacking energy: -142.997 Base-Backbone interact. energy: 0.028 local terms energy: -161.402358 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 12.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -438.450866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.450866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.068558 (E_RNA) where: Base-Base interactions energy: -302.101 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.109 local terms energy: -148.858089 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 12.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -420.452983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.452983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.114129 (E_RNA) where: Base-Base interactions energy: -296.908 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.014 local terms energy: -143.191967 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 19.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -393.631377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.631377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.211347 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -116.845 Base-Backbone interact. energy: 1.067 local terms energy: -138.731087 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 18.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -383.075633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.075633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.486826 (E_RNA) where: Base-Base interactions energy: -261.860 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.257 local terms energy: -140.369606 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 19.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -354.042033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.042033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.242941 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.334 local terms energy: -121.817476 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 14.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -315.506241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.506241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.328089 (E_RNA) where: Base-Base interactions energy: -220.270 where: short stacking energy: -98.992 Base-Backbone interact. energy: 2.297 local terms energy: -116.355280 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 18.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -479.264050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.444590 (E_RNA) where: Base-Base interactions energy: -335.248 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.003 local terms energy: -158.193226 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 14.181 (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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -469.020086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.020086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.776170 (E_RNA) where: Base-Base interactions energy: -325.480 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.013 local terms energy: -159.282462 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 15.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -460.346092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.346092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.589935 (E_RNA) where: Base-Base interactions energy: -320.140 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.306 local terms energy: -156.099178 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 15.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -455.017737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.017737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.269029 (E_RNA) where: Base-Base interactions energy: -314.019 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.324 local terms energy: -156.926323 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 16.251 (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: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -441.237948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.237948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.211915 (E_RNA) where: Base-Base interactions energy: -310.250 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.025 local terms energy: -145.937205 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 14.974 (S_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: 443 Temperature: 1.150000 Total energy: -396.644384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.644384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.802020 (E_RNA) where: Base-Base interactions energy: -283.225 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.271 local terms energy: -132.306011 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 19.158 (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: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -435.044577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.044577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.898678 (E_RNA) where: Base-Base interactions energy: -322.421 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.286 local terms energy: -131.192004 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 18.854 (S_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: 443 Temperature: 1.250000 Total energy: -367.408238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.408238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.450670 (E_RNA) where: Base-Base interactions energy: -245.827 where: short stacking energy: -110.848 Base-Backbone interact. energy: -0.081 local terms energy: -136.561217 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 15.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -375.248985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.248985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.775012 (E_RNA) where: Base-Base interactions energy: -260.796 where: short stacking energy: -129.050 Base-Backbone interact. energy: -0.059 local terms energy: -130.919613 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 16.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -352.268152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.268152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.978024 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.013 local terms energy: -112.896746 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 13.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -490.436444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.436444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.457939 (E_RNA) where: Base-Base interactions energy: -344.881 where: short stacking energy: -147.493 Base-Backbone interact. energy: -0.007 local terms energy: -160.569833 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 15.021 (S_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: 444 Temperature: 0.950000 Total energy: -467.184569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.184569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.822565 (E_RNA) where: Base-Base interactions energy: -320.496 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.272 local terms energy: -159.055209 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 12.638 (S_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: 444 Temperature: 1.000000 Total energy: -451.973811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.973811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.029127 (E_RNA) where: Base-Base interactions energy: -315.413 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.174 local terms energy: -148.950952 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 12.055 (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: 444 Temperature: 1.050000 Total energy: -445.019751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.019751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.367344 (E_RNA) where: Base-Base interactions energy: -309.460 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.102 local terms energy: -150.330193 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 13.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -441.401057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.401057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.320455 (E_RNA) where: Base-Base interactions energy: -305.317 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.133 local terms energy: -151.870388 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 15.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -405.433515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.433515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.705882 (E_RNA) where: Base-Base interactions energy: -285.848 where: short stacking energy: -120.511 Base-Backbone interact. energy: -0.044 local terms energy: -136.812973 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 17.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -430.350062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.350062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.489039 (E_RNA) where: Base-Base interactions energy: -314.533 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.008 local terms energy: -134.947978 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 19.139 (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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -366.903239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.903239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.180958 (E_RNA) where: Base-Base interactions energy: -258.434 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.377 local terms energy: -127.370031 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 19.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -338.582640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.582640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.287557 (E_RNA) where: Base-Base interactions energy: -233.562 where: short stacking energy: -110.148 Base-Backbone interact. energy: 0.121 local terms energy: -126.845971 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 21.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -320.773075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.773075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.224119 (E_RNA) where: Base-Base interactions energy: -207.252 where: short stacking energy: -97.034 Base-Backbone interact. energy: -0.692 local terms energy: -133.280370 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 20.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -493.952787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.952787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917864 (E_RNA) where: Base-Base interactions energy: -355.044 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.085 local terms energy: -153.789624 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 14.965 (S_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: 445 Temperature: 0.950000 Total energy: -478.829436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.829436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.497449 (E_RNA) where: Base-Base interactions energy: -326.981 where: short stacking energy: -152.958 Base-Backbone interact. energy: 0.357 local terms energy: -164.873072 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 12.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -465.446234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.446234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.154973 (E_RNA) where: Base-Base interactions energy: -335.154 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.175 local terms energy: -143.813776 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 12.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -448.704927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.704927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.093532 (E_RNA) where: Base-Base interactions energy: -315.356 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.065 local terms energy: -155.870078 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 22.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -458.648017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.648017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.531928 (E_RNA) where: Base-Base interactions energy: -330.854 where: short stacking energy: -156.172 Base-Backbone interact. energy: 0.183 local terms energy: -139.860078 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 11.884 (S_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: 445 Temperature: 1.150000 Total energy: -425.184401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.184401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.110171 (E_RNA) where: Base-Base interactions energy: -298.369 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.102 local terms energy: -140.638681 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 13.926 (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: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -396.374621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.374621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.651328 (E_RNA) where: Base-Base interactions energy: -285.712 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.050 local terms energy: -126.889354 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 16.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -353.648184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.648184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.187396 (E_RNA) where: Base-Base interactions energy: -246.460 where: short stacking energy: -107.702 Base-Backbone interact. energy: -0.024 local terms energy: -125.643365 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 15.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -351.807944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.807944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.510902 (E_RNA) where: Base-Base interactions energy: -246.789 where: short stacking energy: -106.225 Base-Backbone interact. energy: -0.162 local terms energy: -129.559146 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 24.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -306.337455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.337455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.587340 (E_RNA) where: Base-Base interactions energy: -211.135 where: short stacking energy: -98.621 Base-Backbone interact. energy: -0.168 local terms energy: -116.123640 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 19.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -481.721387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.679426 (E_RNA) where: Base-Base interactions energy: -341.180 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.066 local terms energy: -153.433002 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 12.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -464.663699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.663699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.367172 (E_RNA) where: Base-Base interactions energy: -328.591 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.002 local terms energy: -149.774068 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 13.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -457.355830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.355830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.066771 (E_RNA) where: Base-Base interactions energy: -310.095 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.279 local terms energy: -160.693223 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 13.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -456.666540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.666540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.245283 (E_RNA) where: Base-Base interactions energy: -316.106 where: short stacking energy: -149.541 Base-Backbone interact. energy: 0.855 local terms energy: -159.751871 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 17.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -454.685423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.685423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.934872 (E_RNA) where: Base-Base interactions energy: -320.987 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.040 local terms energy: -146.907857 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 13.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -428.337151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.337151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.063073 (E_RNA) where: Base-Base interactions energy: -304.404 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.002 local terms energy: -136.656869 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 12.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -405.830642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.830642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.316211 (E_RNA) where: Base-Base interactions energy: -287.535 where: short stacking energy: -125.890 Base-Backbone interact. energy: 7.601 local terms energy: -138.382329 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 12.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -371.998231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.998231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.967084 (E_RNA) where: Base-Base interactions energy: -262.277 where: short stacking energy: -127.414 Base-Backbone interact. energy: -0.036 local terms energy: -123.844531 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 13.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -350.503975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.503975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.088794 (E_RNA) where: Base-Base interactions energy: -248.354 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.153 local terms energy: -121.581471 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 19.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -319.935931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.935931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.267922 (E_RNA) where: Base-Base interactions energy: -216.901 where: short stacking energy: -97.778 Base-Backbone interact. energy: -0.659 local terms energy: -115.708253 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 13.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -480.152154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.152154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.590270 (E_RNA) where: Base-Base interactions energy: -329.757 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.024 local terms energy: -165.808943 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 15.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -472.195493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.195493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.083775 (E_RNA) where: Base-Base interactions energy: -334.962 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.081 local terms energy: -150.039925 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 12.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -467.141795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.141795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.580307 (E_RNA) where: Base-Base interactions energy: -324.087 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.053 local terms energy: -158.440248 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 15.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -434.310488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.310488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.774887 (E_RNA) where: Base-Base interactions energy: -306.818 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.121 local terms energy: -140.935385 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 13.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -440.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.476464 (E_RNA) where: Base-Base interactions energy: -304.064 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.043 local terms energy: -154.369886 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 17.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -442.621651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.621651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.760906 (E_RNA) where: Base-Base interactions energy: -323.156 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.020 local terms energy: -134.584195 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 15.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -396.489669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.489669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.936934 (E_RNA) where: Base-Base interactions energy: -281.883 where: short stacking energy: -119.488 Base-Backbone interact. energy: -0.282 local terms energy: -134.961593 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 20.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -394.214160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.214160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.923265 (E_RNA) where: Base-Base interactions energy: -272.378 where: short stacking energy: -125.189 Base-Backbone interact. energy: -0.169 local terms energy: -138.375601 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 16.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -358.238686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.238686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.649281 (E_RNA) where: Base-Base interactions energy: -259.102 where: short stacking energy: -119.191 Base-Backbone interact. energy: -0.643 local terms energy: -114.904303 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 16.411 (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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -313.830703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.830703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.809196 (E_RNA) where: Base-Base interactions energy: -205.907 where: short stacking energy: -90.391 Base-Backbone interact. energy: -0.207 local terms energy: -121.694530 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 13.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -489.530792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.530792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.551190 (E_RNA) where: Base-Base interactions energy: -341.580 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.726 local terms energy: -161.244942 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 14.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -474.090863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.090863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.338394 (E_RNA) where: Base-Base interactions energy: -331.237 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.688 local terms energy: -155.489455 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 13.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -471.323504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.323504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.900817 (E_RNA) where: Base-Base interactions energy: -335.729 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.173 local terms energy: -149.767994 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 13.577 (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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -443.804997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.804997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.716039 (E_RNA) where: Base-Base interactions energy: -309.928 where: short stacking energy: -151.791 Base-Backbone interact. energy: 0.228 local terms energy: -148.180224 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 13.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -437.132821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.132821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.344458 (E_RNA) where: Base-Base interactions energy: -309.086 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.007 local terms energy: -142.251094 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 14.212 (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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -420.012261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.012261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.997632 (E_RNA) where: Base-Base interactions energy: -307.781 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.184 local terms energy: -130.032613 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 17.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -404.490938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.490938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.798044 (E_RNA) where: Base-Base interactions energy: -293.649 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.302 local terms energy: -127.846876 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 17.307 (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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -409.722942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.722942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.539090 (E_RNA) where: Base-Base interactions energy: -281.740 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.048 local terms energy: -144.938992 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 16.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -365.300695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.300695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.618598 (E_RNA) where: Base-Base interactions energy: -249.806 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.693 local terms energy: -131.119994 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 16.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -285.972064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.972064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.123952 (E_RNA) where: Base-Base interactions energy: -185.109 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.029 local terms energy: -121.985738 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 21.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -481.567476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.567476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.984122 (E_RNA) where: Base-Base interactions energy: -330.579 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.005 local terms energy: -170.400333 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 19.417 (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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -479.998751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.998751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.818463 (E_RNA) where: Base-Base interactions energy: -327.772 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.006 local terms energy: -165.040303 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 12.820 (S_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: 449 Temperature: 1.000000 Total energy: -458.060015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.060015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.807004 (E_RNA) where: Base-Base interactions energy: -323.991 where: short stacking energy: -149.562 Base-Backbone interact. energy: -0.001 local terms energy: -146.814572 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -437.361571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.361571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.151445 (E_RNA) where: Base-Base interactions energy: -308.662 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.004 local terms energy: -146.485850 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 17.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -442.516344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.516344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.487664 (E_RNA) where: Base-Base interactions energy: -314.288 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.013 local terms energy: -145.186399 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 16.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -396.267771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.267771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.059840 (E_RNA) where: Base-Base interactions energy: -293.448 where: short stacking energy: -125.400 Base-Backbone interact. energy: -0.150 local terms energy: -118.461768 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 15.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -425.360799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.360799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.086313 (E_RNA) where: Base-Base interactions energy: -286.095 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.042 local terms energy: -154.949448 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 15.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -409.254802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.254802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.115096 (E_RNA) where: Base-Base interactions energy: -283.934 where: short stacking energy: -129.656 Base-Backbone interact. energy: 0.268 local terms energy: -143.449014 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 17.860 (S_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: 449 Temperature: 1.300000 Total energy: -398.196900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.196900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.835525 (E_RNA) where: Base-Base interactions energy: -276.016 where: short stacking energy: -126.598 Base-Backbone interact. energy: -0.350 local terms energy: -139.469809 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 17.639 (S_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: 449 Temperature: 1.350000 Total energy: -256.266039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.266039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.815492 (E_RNA) where: Base-Base interactions energy: -179.905 where: short stacking energy: -85.332 Base-Backbone interact. energy: 1.930 local terms energy: -107.840767 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 29.549 (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: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -473.916017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.916017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.442228 (E_RNA) where: Base-Base interactions energy: -331.599 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.326 local terms energy: -155.980411 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 13.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -477.073480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.073480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.046121 (E_RNA) where: Base-Base interactions energy: -329.273 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.005 local terms energy: -165.768306 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 17.973 (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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -454.832971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.832971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.497901 (E_RNA) where: Base-Base interactions energy: -312.430 where: short stacking energy: -140.149 Base-Backbone interact. energy: -0.173 local terms energy: -156.894525 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 14.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -442.527951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.527951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.440845 (E_RNA) where: Base-Base interactions energy: -325.588 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.026 local terms energy: -133.827374 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 16.913 (S_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: 450 Temperature: 1.100000 Total energy: -435.695117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.695117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.372807 (E_RNA) where: Base-Base interactions energy: -309.912 where: short stacking energy: -138.858 Base-Backbone interact. energy: 2.499 local terms energy: -142.960159 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 14.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -424.629822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.629822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.427548 (E_RNA) where: Base-Base interactions energy: -283.461 where: short stacking energy: -132.149 Base-Backbone interact. energy: -0.237 local terms energy: -155.914486 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 13.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -430.938558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.938558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.426294 (E_RNA) where: Base-Base interactions energy: -303.267 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.043 local terms energy: -141.115695 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 13.488 (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: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -372.747607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.747607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.713659 (E_RNA) where: Base-Base interactions energy: -270.671 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.250 local terms energy: -122.792183 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 20.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -379.594376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.594376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.644527 (E_RNA) where: Base-Base interactions energy: -284.390 where: short stacking energy: -119.800 Base-Backbone interact. energy: -0.013 local terms energy: -114.241206 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 19.050 (S_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: 450 Temperature: 1.350000 Total energy: -313.779986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.779986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.230827 (E_RNA) where: Base-Base interactions energy: -208.518 where: short stacking energy: -102.278 Base-Backbone interact. energy: -0.150 local terms energy: -127.562434 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 22.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -481.055496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.055496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.894487 (E_RNA) where: Base-Base interactions energy: -339.667 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.361 local terms energy: -156.379820 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 14.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -465.455418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.455418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.956301 (E_RNA) where: Base-Base interactions energy: -323.000 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.054 local terms energy: -155.902492 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 13.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -470.979465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.979465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.496997 (E_RNA) where: Base-Base interactions energy: -334.282 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.182 local terms energy: -154.032899 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 17.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -454.722434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.722434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431008 (E_RNA) where: Base-Base interactions energy: -316.079 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.147 local terms energy: -153.205279 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 14.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -434.959124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.959124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.174714 (E_RNA) where: Base-Base interactions energy: -309.893 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.086 local terms energy: -143.195223 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 18.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -410.239187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.239187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.709153 (E_RNA) where: Base-Base interactions energy: -279.606 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.014 local terms energy: -146.593172 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 13.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -435.836791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.836791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.534509 (E_RNA) where: Base-Base interactions energy: -307.223 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.001 local terms energy: -141.310848 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 12.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -387.061540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.061540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.624125 (E_RNA) where: Base-Base interactions energy: -283.336 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.080 local terms energy: -122.254276 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 18.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -360.069589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.069589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.248527 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -124.508 Base-Backbone interact. energy: -0.414 local terms energy: -136.411846 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 15.179 (S_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: 451 Temperature: 1.350000 Total energy: -286.879938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.879938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.325154 (E_RNA) where: Base-Base interactions energy: -203.394 where: short stacking energy: -87.990 Base-Backbone interact. energy: 0.079 local terms energy: -106.009552 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 22.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -471.435436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.435436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.480827 (E_RNA) where: Base-Base interactions energy: -336.190 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.162 local terms energy: -150.129181 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 15.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -466.753380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.753380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.514212 (E_RNA) where: Base-Base interactions energy: -333.518 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.002 local terms energy: -145.994387 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 12.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -466.130423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.130423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.658403 (E_RNA) where: Base-Base interactions energy: -326.955 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.027 local terms energy: -154.737004 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 15.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -445.057062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.057062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.990768 (E_RNA) where: Base-Base interactions energy: -316.048 where: short stacking energy: -146.827 Base-Backbone interact. energy: -0.091 local terms energy: -145.852568 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 16.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -420.133352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.133352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.911683 (E_RNA) where: Base-Base interactions energy: -288.723 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.008 local terms energy: -145.507234 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 13.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -434.085470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.085470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.541228 (E_RNA) where: Base-Base interactions energy: -312.821 where: short stacking energy: -142.832 Base-Backbone interact. energy: -0.030 local terms energy: -140.689856 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 19.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -435.599453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.599453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.275001 (E_RNA) where: Base-Base interactions energy: -307.717 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.001 local terms energy: -141.068581 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 12.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -361.450073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.450073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.864730 (E_RNA) where: Base-Base interactions energy: -242.786 where: short stacking energy: -101.828 Base-Backbone interact. energy: -0.076 local terms energy: -136.002986 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 17.415 (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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -366.601527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.601527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.522482 (E_RNA) where: Base-Base interactions energy: -239.442 where: short stacking energy: -110.214 Base-Backbone interact. energy: 0.046 local terms energy: -139.126125 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 11.921 (S_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: 452 Temperature: 1.350000 Total energy: -254.500332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.500332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.272192 (E_RNA) where: Base-Base interactions energy: -182.037 where: short stacking energy: -90.359 Base-Backbone interact. energy: -1.724 local terms energy: -91.510541 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 20.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -474.320350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.320350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.246115 (E_RNA) where: Base-Base interactions energy: -334.448 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.004 local terms energy: -157.794309 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 17.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -470.256750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.256750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.501524 (E_RNA) where: Base-Base interactions energy: -329.902 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.031 local terms energy: -155.816442 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 15.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -457.256244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.256244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.674799 (E_RNA) where: Base-Base interactions energy: -322.228 where: short stacking energy: -152.784 Base-Backbone interact. energy: 0.530 local terms energy: -151.976707 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 16.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -436.531926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.531926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.836348 (E_RNA) where: Base-Base interactions energy: -300.021 where: short stacking energy: -133.278 Base-Backbone interact. energy: -0.004 local terms energy: -149.811218 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 13.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -434.803223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.803223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.311825 (E_RNA) where: Base-Base interactions energy: -307.028 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.028 local terms energy: -142.255414 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 14.509 (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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -415.216038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.216038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.693611 (E_RNA) where: Base-Base interactions energy: -290.957 where: short stacking energy: -129.247 Base-Backbone interact. energy: 0.727 local terms energy: -142.287658 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 14.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -414.725177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.725177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.318486 (E_RNA) where: Base-Base interactions energy: -287.630 where: short stacking energy: -133.570 Base-Backbone interact. energy: -0.173 local terms energy: -140.515999 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 13.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -380.291286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.291286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.284429 (E_RNA) where: Base-Base interactions energy: -264.427 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.397 local terms energy: -130.460800 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 14.993 (S_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: 453 Temperature: 1.300000 Total energy: -344.275937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.275937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.647666 (E_RNA) where: Base-Base interactions energy: -244.630 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.456 local terms energy: -118.562386 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 19.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -255.509663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.509663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.650209 (E_RNA) where: Base-Base interactions energy: -181.627 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.345 local terms energy: -100.141159 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 26.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -479.751554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.751554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.132966 (E_RNA) where: Base-Base interactions energy: -332.673 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.005 local terms energy: -159.454967 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 12.381 (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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -451.618418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.618418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.429106 (E_RNA) where: Base-Base interactions energy: -321.985 where: short stacking energy: -153.463 Base-Backbone interact. energy: 1.572 local terms energy: -151.015797 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 19.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -459.157787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.157787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.205755 (E_RNA) where: Base-Base interactions energy: -328.752 where: short stacking energy: -148.980 Base-Backbone interact. energy: -0.036 local terms energy: -148.418670 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 18.048 (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: 454 Temperature: 1.050000 Total energy: -444.227490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.227490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.089132 (E_RNA) where: Base-Base interactions energy: -304.402 where: short stacking energy: -148.710 Base-Backbone interact. energy: -0.020 local terms energy: -161.181086 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 20.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -430.134393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.134393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.459953 (E_RNA) where: Base-Base interactions energy: -296.195 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.109 local terms energy: -146.155548 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 12.326 (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: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -420.683334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.683334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.004674 (E_RNA) where: Base-Base interactions energy: -288.861 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.004 local terms energy: -150.586988 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 17.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -415.134527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.134527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.416291 (E_RNA) where: Base-Base interactions energy: -304.871 where: short stacking energy: -131.136 Base-Backbone interact. energy: -0.341 local terms energy: -129.204281 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 19.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -373.360995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.945347 (E_RNA) where: Base-Base interactions energy: -258.491 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.359 local terms energy: -132.095395 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 17.584 (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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -344.677852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.677852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.603755 (E_RNA) where: Base-Base interactions energy: -250.737 where: short stacking energy: -117.869 Base-Backbone interact. energy: 2.653 local terms energy: -112.519750 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 15.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -292.322567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.322567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.593192 (E_RNA) where: Base-Base interactions energy: -201.355 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.816 local terms energy: -115.147331 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 24.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -473.030293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.030293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.623927 (E_RNA) where: Base-Base interactions energy: -325.096 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.077 local terms energy: -162.451809 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 14.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -461.364061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.364061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.026256 (E_RNA) where: Base-Base interactions energy: -331.530 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.307 local terms energy: -151.189190 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 21.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -454.986600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.986600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.693809 (E_RNA) where: Base-Base interactions energy: -325.738 where: short stacking energy: -147.668 Base-Backbone interact. energy: 0.306 local terms energy: -146.261571 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 16.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -440.516347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.516347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.586995 (E_RNA) where: Base-Base interactions energy: -301.676 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.092 local terms energy: -152.818991 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 14.071 (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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -429.505246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.505246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.743315 (E_RNA) where: Base-Base interactions energy: -312.854 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.023 local terms energy: -136.866170 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 20.238 (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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -432.041768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.041768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.022482 (E_RNA) where: Base-Base interactions energy: -317.450 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.036 local terms energy: -131.116954 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 15.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -418.875009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.875009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.494900 (E_RNA) where: Base-Base interactions energy: -304.482 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.035 local terms energy: -135.978024 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 21.620 (S_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: 455 Temperature: 1.250000 Total energy: -345.182393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.182393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.152072 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -113.110 Base-Backbone interact. energy: -0.993 local terms energy: -125.907460 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 18.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -365.776130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.776130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.517761 (E_RNA) where: Base-Base interactions energy: -253.149 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.055 local terms energy: -130.313674 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 17.742 (S_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: 455 Temperature: 1.350000 Total energy: -293.264959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.264959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.842993 (E_RNA) where: Base-Base interactions energy: -200.583 where: short stacking energy: -94.066 Base-Backbone interact. energy: 0.665 local terms energy: -112.442746 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 18.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -490.517551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.517551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.145768 (E_RNA) where: Base-Base interactions energy: -350.119 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.391 local terms energy: -153.635790 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 13.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -468.896152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.896152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.226732 (E_RNA) where: Base-Base interactions energy: -347.086 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.559 local terms energy: -137.581650 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 16.331 (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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -459.169652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.169652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.994092 (E_RNA) where: Base-Base interactions energy: -313.539 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.007 local terms energy: -156.447788 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 10.824 (S_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: 456 Temperature: 1.050000 Total energy: -450.927100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.927100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.248358 (E_RNA) where: Base-Base interactions energy: -321.729 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.411 local terms energy: -142.108096 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 13.321 (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: 456 Temperature: 1.100000 Total energy: -431.447070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.447070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.632953 (E_RNA) where: Base-Base interactions energy: -307.253 where: short stacking energy: -142.887 Base-Backbone interact. energy: 0.510 local terms energy: -138.162267 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 13.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -426.210905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.210905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.284147 (E_RNA) where: Base-Base interactions energy: -300.656 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.021 local terms energy: -138.607459 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 13.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -418.063489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.063489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.945596 (E_RNA) where: Base-Base interactions energy: -301.310 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.038 local terms energy: -133.596724 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 16.882 (S_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: -397.047902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.047902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.959491 (E_RNA) where: Base-Base interactions energy: -273.590 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.059 local terms energy: -137.310620 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 13.912 (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: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -372.311047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.311047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.195261 (E_RNA) where: Base-Base interactions energy: -268.461 where: short stacking energy: -122.992 Base-Backbone interact. energy: -0.351 local terms energy: -118.382928 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 14.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -275.729329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.729329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.316234 (E_RNA) where: Base-Base interactions energy: -205.628 where: short stacking energy: -100.052 Base-Backbone interact. energy: -0.242 local terms energy: -91.529242 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 18.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -484.308197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.308197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.733193 (E_RNA) where: Base-Base interactions energy: -343.086 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.051 local terms energy: -159.596351 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 18.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -453.961757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.961757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.178704 (E_RNA) where: Base-Base interactions energy: -310.421 where: short stacking energy: -149.127 Base-Backbone interact. energy: 0.026 local terms energy: -153.783979 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 10.217 (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: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -462.581053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.581053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.626190 (E_RNA) where: Base-Base interactions energy: -335.409 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.004 local terms energy: -141.213149 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 14.045 (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: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -454.553166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.553166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.028491 (E_RNA) where: Base-Base interactions energy: -332.478 where: short stacking energy: -150.746 Base-Backbone interact. energy: 0.313 local terms energy: -137.920750 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 14.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -446.417748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.417748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.053263 (E_RNA) where: Base-Base interactions energy: -313.886 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.054 local terms energy: -147.113054 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 14.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -442.016166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.016166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.750378 (E_RNA) where: Base-Base interactions energy: -306.024 where: short stacking energy: -144.165 Base-Backbone interact. energy: -0.783 local terms energy: -149.943051 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 14.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -419.920618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.920618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.038252 (E_RNA) where: Base-Base interactions energy: -307.946 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.015 local terms energy: -131.077722 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 19.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -403.902651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.900582 (E_RNA) where: Base-Base interactions energy: -284.443 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.126 local terms energy: -135.331711 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 15.998 (S_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: -351.796049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.796049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.255288 (E_RNA) where: Base-Base interactions energy: -245.180 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.936 local terms energy: -125.138956 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 19.459 (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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -299.178357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.178357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.493475 (E_RNA) where: Base-Base interactions energy: -209.178 where: short stacking energy: -102.377 Base-Backbone interact. energy: 1.707 local terms energy: -108.022724 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 16.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -481.683828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.683828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.521321 (E_RNA) where: Base-Base interactions energy: -337.879 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.515 local terms energy: -156.126863 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 12.837 (S_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: -455.257785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.257785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.738117 (E_RNA) where: Base-Base interactions energy: -319.911 where: short stacking energy: -153.269 Base-Backbone interact. energy: 2.528 local terms energy: -150.355142 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 12.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -467.188676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.188676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.738301 (E_RNA) where: Base-Base interactions energy: -332.592 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.796 local terms energy: -152.350294 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 18.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -445.474577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.474577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.258728 (E_RNA) where: Base-Base interactions energy: -308.298 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.761 local terms energy: -151.486508 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 14.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -422.814139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.814139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.799723 (E_RNA) where: Base-Base interactions energy: -293.652 where: short stacking energy: -131.416 Base-Backbone interact. energy: -0.353 local terms energy: -143.794711 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 14.986 (S_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: 458 Temperature: 1.150000 Total energy: -442.444120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.444120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.165376 (E_RNA) where: Base-Base interactions energy: -313.244 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.203 local terms energy: -148.718829 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 19.721 (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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -391.409182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.409182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.055143 (E_RNA) where: Base-Base interactions energy: -277.145 where: short stacking energy: -127.669 Base-Backbone interact. energy: 0.421 local terms energy: -130.330822 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 15.646 (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: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -352.942336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.942336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.209330 (E_RNA) where: Base-Base interactions energy: -228.175 where: short stacking energy: -106.532 Base-Backbone interact. energy: -0.200 local terms energy: -139.834434 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 15.267 (S_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: 458 Temperature: 1.300000 Total energy: -321.111708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.111708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.647880 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -99.410 Base-Backbone interact. energy: 2.139 local terms energy: -121.442219 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 22.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -309.334603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.334603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.705345 (E_RNA) where: Base-Base interactions energy: -217.665 where: short stacking energy: -109.280 Base-Backbone interact. energy: -0.282 local terms energy: -118.759195 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 27.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -483.340742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.340742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.119856 (E_RNA) where: Base-Base interactions energy: -330.806 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.416 local terms energy: -162.897217 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 10.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -474.405337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.405337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.415782 (E_RNA) where: Base-Base interactions energy: -328.124 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.002 local terms energy: -158.289204 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 12.010 (S_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: 459 Temperature: 1.000000 Total energy: -467.824130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.824130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.536834 (E_RNA) where: Base-Base interactions energy: -331.649 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.605 local terms energy: -149.282371 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 13.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -443.231665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.231665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.481556 (E_RNA) where: Base-Base interactions energy: -304.727 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.217 local terms energy: -151.537473 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 13.250 (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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -440.788699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.788699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.637103 (E_RNA) where: Base-Base interactions energy: -315.019 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.212 local terms energy: -139.406059 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 13.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -432.545819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.545819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.131376 (E_RNA) where: Base-Base interactions energy: -298.401 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.003 local terms energy: -148.727431 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 14.586 (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: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -416.659089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.659089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.816084 (E_RNA) where: Base-Base interactions energy: -293.834 where: short stacking energy: -143.424 Base-Backbone interact. energy: -0.637 local terms energy: -136.345372 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 14.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -339.623242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.623242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.178926 (E_RNA) where: Base-Base interactions energy: -236.777 where: short stacking energy: -117.761 Base-Backbone interact. energy: 2.938 local terms energy: -122.410357 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 16.556 (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: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -332.800213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.800213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.621668 (E_RNA) where: Base-Base interactions energy: -230.562 where: short stacking energy: -112.289 Base-Backbone interact. energy: 0.737 local terms energy: -127.012475 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 23.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -320.499411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.499411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.897060 (E_RNA) where: Base-Base interactions energy: -222.330 where: short stacking energy: -91.458 Base-Backbone interact. energy: -0.351 local terms energy: -114.215590 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 16.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -489.906982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.906982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.647898 (E_RNA) where: Base-Base interactions energy: -339.440 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.386 local terms energy: -163.822035 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -469.393259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.393259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.829095 (E_RNA) where: Base-Base interactions energy: -317.405 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.010 local terms energy: -166.414776 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 14.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -470.240291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.240291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.574178 (E_RNA) where: Base-Base interactions energy: -321.923 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.372 local terms energy: -159.279921 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 11.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -450.512856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.512856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.936862 (E_RNA) where: Base-Base interactions energy: -304.260 where: short stacking energy: -144.555 Base-Backbone interact. energy: 0.510 local terms energy: -163.187022 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 16.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -429.419167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.419167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.638467 (E_RNA) where: Base-Base interactions energy: -302.383 where: short stacking energy: -145.909 Base-Backbone interact. energy: 0.969 local terms energy: -140.251618 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 12.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -430.855087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.855087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.051011 (E_RNA) where: Base-Base interactions energy: -307.390 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.032 local terms energy: -137.967443 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 14.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -366.091195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.918947 (E_RNA) where: Base-Base interactions energy: -250.708 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.126 local terms energy: -134.084781 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 18.828 (S_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: 460 Temperature: 1.250000 Total energy: -413.138402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.138402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.689569 (E_RNA) where: Base-Base interactions energy: -298.224 where: short stacking energy: -141.776 Base-Backbone interact. energy: -0.008 local terms energy: -130.456887 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 15.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -334.125288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.125288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617156 (E_RNA) where: Base-Base interactions energy: -216.893 where: short stacking energy: -99.782 Base-Backbone interact. energy: 0.910 local terms energy: -136.577360 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -296.784545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.784545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.451505 (E_RNA) where: Base-Base interactions energy: -208.282 where: short stacking energy: -83.932 Base-Backbone interact. energy: 2.057 local terms energy: -115.907526 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 20.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.680 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -490.919799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.919799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.044716 (E_RNA) where: Base-Base interactions energy: -340.002 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.173 local terms energy: -165.868989 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 15.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -471.032789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.032789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.748676 (E_RNA) where: Base-Base interactions energy: -322.799 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.766 local terms energy: -163.183568 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 15.716 (S_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: 461 Temperature: 1.000000 Total energy: -450.036241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.036241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.862609 (E_RNA) where: Base-Base interactions energy: -318.253 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.001 local terms energy: -146.607940 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 14.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -454.212076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.212076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.106859 (E_RNA) where: Base-Base interactions energy: -324.138 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.312 local terms energy: -146.657257 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 16.895 (S_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: 461 Temperature: 1.100000 Total energy: -431.075468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.075468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.548241 (E_RNA) where: Base-Base interactions energy: -297.128 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.274 local terms energy: -148.370034 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 14.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -435.558986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.558986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.748395 (E_RNA) where: Base-Base interactions energy: -313.350 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.391 local terms energy: -137.811849 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 15.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -365.750378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.750378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.270883 (E_RNA) where: Base-Base interactions energy: -260.953 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.401 local terms energy: -122.917106 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 18.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -380.969250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.969250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.309757 (E_RNA) where: Base-Base interactions energy: -269.295 where: short stacking energy: -122.345 Base-Backbone interact. energy: -0.297 local terms energy: -127.717874 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 16.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -361.415506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.415506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.889781 (E_RNA) where: Base-Base interactions energy: -233.249 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.030 local terms energy: -147.396936 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 17.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -254.462297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.462297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.638801 (E_RNA) where: Base-Base interactions energy: -176.588 where: short stacking energy: -83.003 Base-Backbone interact. energy: 4.034 local terms energy: -113.085748 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 31.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -486.354821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.354821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.806355 (E_RNA) where: Base-Base interactions energy: -337.832 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.011 local terms energy: -161.963323 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -477.312795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.312795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.702502 (E_RNA) where: Base-Base interactions energy: -337.473 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.147 local terms energy: -156.104091 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 16.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -470.920791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.920791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.083145 (E_RNA) where: Base-Base interactions energy: -319.210 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.024 local terms energy: -165.849858 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 14.162 (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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -447.629652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.629652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.378856 (E_RNA) where: Base-Base interactions energy: -300.760 where: short stacking energy: -153.073 Base-Backbone interact. energy: 0.438 local terms energy: -161.056984 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 13.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -452.575503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.575503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.668525 (E_RNA) where: Base-Base interactions energy: -330.343 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.689 local terms energy: -136.637109 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 15.093 (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: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -417.477075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.477075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.345471 (E_RNA) where: Base-Base interactions energy: -283.745 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.009 local terms energy: -145.928936 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 11.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -405.061909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.061909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.907748 (E_RNA) where: Base-Base interactions energy: -292.539 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.005 local terms energy: -130.363971 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 17.846 (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: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -379.135497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.135497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.701888 (E_RNA) where: Base-Base interactions energy: -278.125 where: short stacking energy: -123.700 Base-Backbone interact. energy: 0.565 local terms energy: -119.141371 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 17.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -339.221128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.221128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.404784 (E_RNA) where: Base-Base interactions energy: -235.982 where: short stacking energy: -110.827 Base-Backbone interact. energy: 1.075 local terms energy: -125.497374 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 21.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -234.770898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.770898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.601499 (E_RNA) where: Base-Base interactions energy: -161.470 where: short stacking energy: -61.712 Base-Backbone interact. energy: -0.128 local terms energy: -97.998229 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 22.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -496.936145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.936145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.657570 (E_RNA) where: Base-Base interactions energy: -343.983 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.242 local terms energy: -167.432949 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 14.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -484.219289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.219289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.935396 (E_RNA) where: Base-Base interactions energy: -337.002 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.007 local terms energy: -163.683305 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 15.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -475.327197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.327197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.659109 (E_RNA) where: Base-Base interactions energy: -322.342 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.047 local terms energy: -165.269771 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 12.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -451.619851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.619851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.387492 (E_RNA) where: Base-Base interactions energy: -317.861 where: short stacking energy: -141.875 Base-Backbone interact. energy: -0.024 local terms energy: -147.501816 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 13.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -444.246719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.246719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.637255 (E_RNA) where: Base-Base interactions energy: -306.072 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.029 local terms energy: -154.536218 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 16.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -408.144690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.144690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.242369 (E_RNA) where: Base-Base interactions energy: -287.095 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.011 local terms energy: -138.136723 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 17.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -398.410036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.410036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.242918 (E_RNA) where: Base-Base interactions energy: -286.042 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.068 local terms energy: -127.124088 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 13.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -366.519348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.519348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.217530 (E_RNA) where: Base-Base interactions energy: -248.492 where: short stacking energy: -110.286 Base-Backbone interact. energy: -0.087 local terms energy: -131.637857 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 13.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -345.871161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.871161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.616551 (E_RNA) where: Base-Base interactions energy: -237.508 where: short stacking energy: -108.574 Base-Backbone interact. energy: -0.142 local terms energy: -128.966323 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 20.745 (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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -250.241896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.241896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.707738 (E_RNA) where: Base-Base interactions energy: -179.407 where: short stacking energy: -77.292 Base-Backbone interact. energy: -0.007 local terms energy: -94.294235 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 23.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -496.341069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.341069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.136180 (E_RNA) where: Base-Base interactions energy: -348.511 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.003 local terms energy: -163.622223 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 15.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -485.970184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.970184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.834140 (E_RNA) where: Base-Base interactions energy: -346.982 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.024 local terms energy: -155.384650 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 14.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -469.134011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.134011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.050309 (E_RNA) where: Base-Base interactions energy: -333.323 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.050 local terms energy: -151.676751 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 15.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -452.672807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.672807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.850926 (E_RNA) where: Base-Base interactions energy: -310.382 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.001 local terms energy: -154.467731 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 12.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -428.968359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.968359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.071836 (E_RNA) where: Base-Base interactions energy: -289.415 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.097 local terms energy: -157.560165 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 18.103 (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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -409.530563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.530563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.776781 (E_RNA) where: Base-Base interactions energy: -272.061 where: short stacking energy: -137.074 Base-Backbone interact. energy: -0.029 local terms energy: -149.687006 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 12.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -405.966355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.966355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.413318 (E_RNA) where: Base-Base interactions energy: -270.035 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.065 local terms energy: -152.313008 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 16.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -379.185643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.185643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.976047 (E_RNA) where: Base-Base interactions energy: -270.347 where: short stacking energy: -128.103 Base-Backbone interact. energy: -0.187 local terms energy: -125.441999 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 16.790 (S_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: 464 Temperature: 1.300000 Total energy: -350.710328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.710328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.086689 (E_RNA) where: Base-Base interactions energy: -238.128 where: short stacking energy: -93.767 Base-Backbone interact. energy: 0.930 local terms energy: -128.888893 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -251.024443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.024443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.112758 (E_RNA) where: Base-Base interactions energy: -178.075 where: short stacking energy: -81.494 Base-Backbone interact. energy: -0.439 local terms energy: -97.089287 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 24.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -491.476207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.476207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.760028 (E_RNA) where: Base-Base interactions energy: -345.796 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.051 local terms energy: -161.913003 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 16.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -481.579424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.579424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.904498 (E_RNA) where: Base-Base interactions energy: -331.738 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.124 local terms energy: -163.444211 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 13.325 (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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -473.565802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.565802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.889379 (E_RNA) where: Base-Base interactions energy: -333.128 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.012 local terms energy: -152.748525 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 12.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -440.804748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.804748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.368485 (E_RNA) where: Base-Base interactions energy: -313.154 where: short stacking energy: -152.184 Base-Backbone interact. energy: -1.376 local terms energy: -145.839244 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 19.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -439.606837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.606837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.868812 (E_RNA) where: Base-Base interactions energy: -303.417 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.016 local terms energy: -151.435781 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 15.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -402.976563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.976563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.043019 (E_RNA) where: Base-Base interactions energy: -291.584 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.006 local terms energy: -129.599035 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 18.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -373.119973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.119973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964584 (E_RNA) where: Base-Base interactions energy: -256.938 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.054 local terms energy: -129.972166 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 13.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -387.766693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.766693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.077049 (E_RNA) where: Base-Base interactions energy: -279.965 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.068 local terms energy: -128.044103 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 20.310 (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: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -351.633939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.633939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.322526 (E_RNA) where: Base-Base interactions energy: -234.922 where: short stacking energy: -112.945 Base-Backbone interact. energy: -0.321 local terms energy: -128.079209 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -232.126456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.126456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.469071 (E_RNA) where: Base-Base interactions energy: -153.656 where: short stacking energy: -66.734 Base-Backbone interact. energy: -1.670 local terms energy: -107.143210 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 30.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -482.709042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.709042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.785659 (E_RNA) where: Base-Base interactions energy: -331.578 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.599 local terms energy: -166.608742 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 16.077 (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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -476.786792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.786792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771393 (E_RNA) where: Base-Base interactions energy: -329.545 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.009 local terms energy: -159.217495 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -456.068844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.068844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.415530 (E_RNA) where: Base-Base interactions energy: -322.657 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.534 local terms energy: -147.225295 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 14.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -438.757104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.757104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.959129 (E_RNA) where: Base-Base interactions energy: -303.089 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.014 local terms energy: -147.856224 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 12.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -441.695846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.695846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581179 (E_RNA) where: Base-Base interactions energy: -307.225 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.086 local terms energy: -152.270178 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 17.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -419.466780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.466780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.669802 (E_RNA) where: Base-Base interactions energy: -287.885 where: short stacking energy: -131.393 Base-Backbone interact. energy: -0.093 local terms energy: -151.839730 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 20.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -367.891657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.891657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.855336 (E_RNA) where: Base-Base interactions energy: -241.215 where: short stacking energy: -116.039 Base-Backbone interact. energy: -0.076 local terms energy: -143.563551 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 16.964 (S_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: 466 Temperature: 1.250000 Total energy: -370.072400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.072400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.116637 (E_RNA) where: Base-Base interactions energy: -248.151 where: short stacking energy: -117.527 Base-Backbone interact. energy: -0.204 local terms energy: -136.033775 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 14.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -373.543146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.543146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.156473 (E_RNA) where: Base-Base interactions energy: -249.976 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.111 local terms energy: -140.069250 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 16.613 (S_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: 466 Temperature: 1.350000 Total energy: -243.325533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.325533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.007003 (E_RNA) where: Base-Base interactions energy: -161.179 where: short stacking energy: -74.475 Base-Backbone interact. energy: 1.327 local terms energy: -109.154844 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 25.681 (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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -474.699037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.699037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.827842 (E_RNA) where: Base-Base interactions energy: -333.928 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.058 local terms energy: -154.841257 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -472.024917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.024917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.967598 (E_RNA) where: Base-Base interactions energy: -326.669 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.480 local terms energy: -158.818459 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 13.943 (S_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: 467 Temperature: 1.000000 Total energy: -461.860471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.860471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.331627 (E_RNA) where: Base-Base interactions energy: -322.681 where: short stacking energy: -150.539 Base-Backbone interact. energy: 0.168 local terms energy: -152.819023 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 13.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -457.672831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.672831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.285038 (E_RNA) where: Base-Base interactions energy: -318.225 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.012 local terms energy: -154.048496 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 14.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -427.844494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.844494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.787241 (E_RNA) where: Base-Base interactions energy: -303.661 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.974 local terms energy: -135.152658 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 11.943 (S_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: 467 Temperature: 1.150000 Total energy: -380.626952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.626952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.956948 (E_RNA) where: Base-Base interactions energy: -256.819 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.245 local terms energy: -140.963096 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 17.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -422.838048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.838048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.305355 (E_RNA) where: Base-Base interactions energy: -304.554 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.308 local terms energy: -133.443252 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 15.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -404.465488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.465488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.072630 (E_RNA) where: Base-Base interactions energy: -294.603 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.048 local terms energy: -126.421773 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 16.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -362.514089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.514089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.795987 (E_RNA) where: Base-Base interactions energy: -247.431 where: short stacking energy: -115.239 Base-Backbone interact. energy: -0.029 local terms energy: -131.461078 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 16.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -262.582430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.582430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.738957 (E_RNA) where: Base-Base interactions energy: -174.077 where: short stacking energy: -69.063 Base-Backbone interact. energy: 1.031 local terms energy: -106.692955 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 17.157 (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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -497.341669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.341669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.753286 (E_RNA) where: Base-Base interactions energy: -345.356 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.003 local terms energy: -164.394771 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 12.412 (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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -468.607414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.607414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.087495 (E_RNA) where: Base-Base interactions energy: -328.418 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.071 local terms energy: -157.598235 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 17.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -484.244383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.244383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.716140 (E_RNA) where: Base-Base interactions energy: -339.133 where: short stacking energy: -155.630 Base-Backbone interact. energy: -1.180 local terms energy: -160.394702 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 15.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -428.471351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.471351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.678612 (E_RNA) where: Base-Base interactions energy: -302.381 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.107 local terms energy: -146.190600 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 20.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -421.200408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.200408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.868716 (E_RNA) where: Base-Base interactions energy: -287.854 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.001 local terms energy: -144.013114 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 10.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -405.543284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.543284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.982641 (E_RNA) where: Base-Base interactions energy: -286.967 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.155 local terms energy: -139.490720 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 20.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -424.118361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.118361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.113939 (E_RNA) where: Base-Base interactions energy: -311.961 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.001 local terms energy: -131.151980 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 18.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -384.132417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.132417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.811195 (E_RNA) where: Base-Base interactions energy: -261.771 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.018 local terms energy: -140.174015 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 16.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -349.850533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.850533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.961976 (E_RNA) where: Base-Base interactions energy: -249.085 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.303 local terms energy: -118.573824 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 18.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -235.453369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.453369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.869480 (E_RNA) where: Base-Base interactions energy: -160.243 where: short stacking energy: -66.831 Base-Backbone interact. energy: -0.649 local terms energy: -101.687754 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 25.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -490.883095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.883095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.055423 (E_RNA) where: Base-Base interactions energy: -333.260 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.004 local terms energy: -169.792033 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 12.172 (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: 469 Temperature: 0.950000 Total energy: -462.650605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.650605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.801125 (E_RNA) where: Base-Base interactions energy: -327.261 where: short stacking energy: -148.291 Base-Backbone interact. energy: 0.174 local terms energy: -149.713929 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 14.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -471.339272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.339272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.743736 (E_RNA) where: Base-Base interactions energy: -340.092 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.015 local terms energy: -145.636968 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 14.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -453.318536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.318536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.063443 (E_RNA) where: Base-Base interactions energy: -314.357 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.003 local terms energy: -152.703013 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 13.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -419.716000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.716000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.711130 (E_RNA) where: Base-Base interactions energy: -280.651 where: short stacking energy: -131.586 Base-Backbone interact. energy: 0.075 local terms energy: -152.135318 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -420.692463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.692463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.740906 (E_RNA) where: Base-Base interactions energy: -310.976 where: short stacking energy: -130.640 Base-Backbone interact. energy: -0.017 local terms energy: -124.748121 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 15.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -417.419032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.419032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.325158 (E_RNA) where: Base-Base interactions energy: -286.791 where: short stacking energy: -134.262 Base-Backbone interact. energy: -0.007 local terms energy: -145.526925 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 14.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -373.238546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.238546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.722805 (E_RNA) where: Base-Base interactions energy: -250.518 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.020 local terms energy: -141.185091 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 18.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -353.604473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.604473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.057447 (E_RNA) where: Base-Base interactions energy: -241.512 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.262 local terms energy: -130.283483 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 18.453 (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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -205.374930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.374930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.109402 (E_RNA) where: Base-Base interactions energy: -141.167 where: short stacking energy: -66.750 Base-Backbone interact. energy: -2.212 local terms energy: -89.730641 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: 0.238 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 27.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -468.411187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.411187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.019826 (E_RNA) where: Base-Base interactions energy: -330.292 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.002 local terms energy: -151.180965 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 11.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -478.385328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.385328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.728470 (E_RNA) where: Base-Base interactions energy: -330.014 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.003 local terms energy: -163.711881 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 15.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -479.748203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.748203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.771678 (E_RNA) where: Base-Base interactions energy: -335.699 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.214 local terms energy: -156.859519 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 13.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -466.385070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.385070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.602274 (E_RNA) where: Base-Base interactions energy: -326.155 where: short stacking energy: -144.363 Base-Backbone interact. energy: -0.005 local terms energy: -151.441958 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -429.697898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.697898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.917955 (E_RNA) where: Base-Base interactions energy: -306.274 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.800 local terms energy: -136.844625 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 14.220 (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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -416.576841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.576841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.525341 (E_RNA) where: Base-Base interactions energy: -293.627 where: short stacking energy: -115.733 Base-Backbone interact. energy: -0.160 local terms energy: -142.738705 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 19.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -398.371911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.371911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.317827 (E_RNA) where: Base-Base interactions energy: -278.674 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.190 local terms energy: -141.454197 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 21.946 (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: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -358.725556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.725556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.185552 (E_RNA) where: Base-Base interactions energy: -255.269 where: short stacking energy: -121.265 Base-Backbone interact. energy: -0.711 local terms energy: -123.205779 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 20.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -355.905950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.905950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.701261 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.192 local terms energy: -122.064012 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 14.795 (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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -188.459887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.459887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.373668 (E_RNA) where: Base-Base interactions energy: -127.261 where: short stacking energy: -49.120 Base-Backbone interact. energy: -1.294 local terms energy: -84.914821 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 24.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -482.012758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.012758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.260167 (E_RNA) where: Base-Base interactions energy: -334.914 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.007 local terms energy: -160.440647 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 13.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -476.255175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.255175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.847833 (E_RNA) where: Base-Base interactions energy: -331.525 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.116 local terms energy: -159.206619 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 14.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -475.689099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.689099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.525016 (E_RNA) where: Base-Base interactions energy: -334.527 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.590 local terms energy: -154.408049 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 13.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -460.261569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.261569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.624331 (E_RNA) where: Base-Base interactions energy: -326.820 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.008 local terms energy: -148.796850 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 15.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -433.126327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.126327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.791925 (E_RNA) where: Base-Base interactions energy: -298.101 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.025 local terms energy: -150.665241 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 15.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -420.995584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.995584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.162453 (E_RNA) where: Base-Base interactions energy: -289.951 where: short stacking energy: -124.746 Base-Backbone interact. energy: -1.341 local terms energy: -149.721763 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 18.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -388.649336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.649336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.783344 (E_RNA) where: Base-Base interactions energy: -266.694 where: short stacking energy: -120.830 Base-Backbone interact. energy: 2.420 local terms energy: -143.508913 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 19.134 (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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -380.592880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.592880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.319980 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -109.503 Base-Backbone interact. energy: -0.440 local terms energy: -132.915413 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 14.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -361.365883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.365883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.425368 (E_RNA) where: Base-Base interactions energy: -241.842 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.618 local terms energy: -140.965324 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 22.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -246.012269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.012269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.325150 (E_RNA) where: Base-Base interactions energy: -173.826 where: short stacking energy: -77.604 Base-Backbone interact. energy: -1.199 local terms energy: -102.300179 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 31.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -493.170768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.170768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.392835 (E_RNA) where: Base-Base interactions energy: -340.245 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.211 local terms energy: -164.936932 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 12.222 (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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -461.750101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.750101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.088596 (E_RNA) where: Base-Base interactions energy: -315.318 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.002 local terms energy: -164.768022 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 18.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -454.457588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.457588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.707545 (E_RNA) where: Base-Base interactions energy: -319.293 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.006 local terms energy: -152.953014 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -449.851123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.851123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.771396 (E_RNA) where: Base-Base interactions energy: -296.830 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.026 local terms energy: -162.915292 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -424.692944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.692944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.035477 (E_RNA) where: Base-Base interactions energy: -300.541 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.028 local terms energy: -141.466500 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 17.343 (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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -422.428014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.428014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.848866 (E_RNA) where: Base-Base interactions energy: -302.203 where: short stacking energy: -133.732 Base-Backbone interact. energy: -0.083 local terms energy: -134.562268 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 14.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -409.249727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.249727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.296844 (E_RNA) where: Base-Base interactions energy: -280.856 where: short stacking energy: -129.620 Base-Backbone interact. energy: -0.318 local terms energy: -142.122724 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 14.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -368.811825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.811825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.420506 (E_RNA) where: Base-Base interactions energy: -237.345 where: short stacking energy: -123.245 Base-Backbone interact. energy: -0.180 local terms energy: -150.196415 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 18.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -400.706038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.706038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.624490 (E_RNA) where: Base-Base interactions energy: -293.016 where: short stacking energy: -135.922 Base-Backbone interact. energy: -0.031 local terms energy: -126.577187 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 18.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -234.865933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.865933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.173142 (E_RNA) where: Base-Base interactions energy: -161.646 where: short stacking energy: -77.973 Base-Backbone interact. energy: -1.290 local terms energy: -102.237370 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 30.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -485.284118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.284118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.696854 (E_RNA) where: Base-Base interactions energy: -334.988 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.018 local terms energy: -165.690795 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 15.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -477.081377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.081377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.968007 (E_RNA) where: Base-Base interactions energy: -334.726 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.283 local terms energy: -156.959319 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 14.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -463.140829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.140829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025899 (E_RNA) where: Base-Base interactions energy: -313.637 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.045 local terms energy: -166.343180 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 16.885 (S_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: 473 Temperature: 1.050000 Total energy: -458.509817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.509817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.592046 (E_RNA) where: Base-Base interactions energy: -317.185 where: short stacking energy: -140.543 Base-Backbone interact. energy: -0.087 local terms energy: -159.870009 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 17.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -432.601725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.601725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.465950 (E_RNA) where: Base-Base interactions energy: -292.129 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.666 local terms energy: -155.670843 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 15.864 (S_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: 473 Temperature: 1.150000 Total energy: -429.709955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.709955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.889407 (E_RNA) where: Base-Base interactions energy: -302.775 where: short stacking energy: -136.039 Base-Backbone interact. energy: 0.039 local terms energy: -145.153468 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 18.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -389.610373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.610373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.361639 (E_RNA) where: Base-Base interactions energy: -264.250 where: short stacking energy: -131.393 Base-Backbone interact. energy: -0.073 local terms energy: -137.038242 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 11.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -410.724688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.724688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.852847 (E_RNA) where: Base-Base interactions energy: -296.362 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.017 local terms energy: -128.473980 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 14.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -374.241627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.241627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.820939 (E_RNA) where: Base-Base interactions energy: -248.604 where: short stacking energy: -114.251 Base-Backbone interact. energy: -1.004 local terms energy: -146.213015 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 21.579 (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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -231.229315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.229315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.101460 (E_RNA) where: Base-Base interactions energy: -158.234 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.915 local terms energy: -90.952561 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 18.872 (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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -482.125516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.125516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.619281 (E_RNA) where: Base-Base interactions energy: -339.829 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.001 local terms energy: -156.789142 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 14.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -469.960512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.402450 (E_RNA) where: Base-Base interactions energy: -334.123 where: short stacking energy: -150.027 Base-Backbone interact. energy: 1.728 local terms energy: -151.007448 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 13.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -453.436927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.034328 (E_RNA) where: Base-Base interactions energy: -316.113 where: short stacking energy: -144.837 Base-Backbone interact. energy: -0.021 local terms energy: -153.102818 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -450.691391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.691391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.662915 (E_RNA) where: Base-Base interactions energy: -313.479 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.001 local terms energy: -155.183177 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 17.972 (S_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: 474 Temperature: 1.100000 Total energy: -441.661131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.661131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.774012 (E_RNA) where: Base-Base interactions energy: -308.008 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.539 local terms energy: -147.226194 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 14.113 (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: 474 Temperature: 1.150000 Total energy: -421.859574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.859574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.594942 (E_RNA) where: Base-Base interactions energy: -286.926 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.109 local terms energy: -148.560498 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 13.735 (S_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: 474 Temperature: 1.200000 Total energy: -393.000923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.000923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.401004 (E_RNA) where: Base-Base interactions energy: -286.278 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.794 local terms energy: -129.324806 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 22.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -383.523870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.523870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.119257 (E_RNA) where: Base-Base interactions energy: -264.305 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.262 local terms energy: -130.552254 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -340.372182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.372182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.346368 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -104.185 Base-Backbone interact. energy: -0.141 local terms energy: -122.749447 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 20.974 (S_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: 474 Temperature: 1.350000 Total energy: -227.087303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.087303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.308266 (E_RNA) where: Base-Base interactions energy: -160.262 where: short stacking energy: -76.302 Base-Backbone interact. energy: -1.228 local terms energy: -88.817720 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 23.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -486.453264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.453264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.373244 (E_RNA) where: Base-Base interactions energy: -335.523 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.083 local terms energy: -162.767564 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -473.085826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.085826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.291435 (E_RNA) where: Base-Base interactions energy: -327.782 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.006 local terms energy: -158.503438 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 13.206 (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: 475 Temperature: 1.000000 Total energy: -464.919762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.919762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.917701 (E_RNA) where: Base-Base interactions energy: -318.986 where: short stacking energy: -143.456 Base-Backbone interact. energy: 0.945 local terms energy: -161.691685 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 13.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -444.664451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.664451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.417973 (E_RNA) where: Base-Base interactions energy: -312.502 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.089 local terms energy: -149.826170 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 17.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -424.381765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.381765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.973976 (E_RNA) where: Base-Base interactions energy: -293.057 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.192 local terms energy: -149.207532 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 17.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -410.671387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.671387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.349181 (E_RNA) where: Base-Base interactions energy: -299.127 where: short stacking energy: -141.648 Base-Backbone interact. energy: 0.615 local terms energy: -128.950527 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 16.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -420.718881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.718881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.504511 (E_RNA) where: Base-Base interactions energy: -300.597 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.004 local terms energy: -133.903099 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 13.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -378.413321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.413321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.571467 (E_RNA) where: Base-Base interactions energy: -263.670 where: short stacking energy: -127.074 Base-Backbone interact. energy: 0.163 local terms energy: -131.064226 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 16.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -332.548783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.548783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.387935 (E_RNA) where: Base-Base interactions energy: -230.460 where: short stacking energy: -107.025 Base-Backbone interact. energy: 0.203 local terms energy: -120.200677 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 17.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -260.860697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.860697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.954512 (E_RNA) where: Base-Base interactions energy: -177.862 where: short stacking energy: -86.548 Base-Backbone interact. energy: -0.262 local terms energy: -108.075744 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 25.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -483.664686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.664686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.662573 (E_RNA) where: Base-Base interactions energy: -337.978 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.001 local terms energy: -160.682979 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 14.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -468.318038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.318038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013351 (E_RNA) where: Base-Base interactions energy: -323.573 where: short stacking energy: -145.179 Base-Backbone interact. energy: 0.137 local terms energy: -160.576696 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 15.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -453.919214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.919214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.369526 (E_RNA) where: Base-Base interactions energy: -316.344 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.021 local terms energy: -153.004767 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 15.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -456.250463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.250463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.691998 (E_RNA) where: Base-Base interactions energy: -316.832 where: short stacking energy: -147.337 Base-Backbone interact. energy: -0.010 local terms energy: -152.904664 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 12.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -421.797022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.797022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.040440 (E_RNA) where: Base-Base interactions energy: -286.994 where: short stacking energy: -135.746 Base-Backbone interact. energy: -0.012 local terms energy: -148.034484 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 13.243 (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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -412.253198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.253198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.880823 (E_RNA) where: Base-Base interactions energy: -285.441 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.014 local terms energy: -142.425940 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 15.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -437.177976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.177976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.231518 (E_RNA) where: Base-Base interactions energy: -318.298 where: short stacking energy: -146.320 Base-Backbone interact. energy: 0.808 local terms energy: -135.741587 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 16.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -422.929290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.929290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.106312 (E_RNA) where: Base-Base interactions energy: -287.704 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.017 local terms energy: -148.384711 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 13.177 (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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -361.105201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.105201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.305951 (E_RNA) where: Base-Base interactions energy: -245.206 where: short stacking energy: -106.709 Base-Backbone interact. energy: 1.350 local terms energy: -134.449799 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 17.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -232.809064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.809064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.410796 (E_RNA) where: Base-Base interactions energy: -152.550 where: short stacking energy: -72.170 Base-Backbone interact. energy: -0.393 local terms energy: -106.467381 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 26.602 (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: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -472.367526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.367526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.621905 (E_RNA) where: Base-Base interactions energy: -328.766 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.025 local terms energy: -156.831739 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 13.254 (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: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -479.790078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.790078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.832138 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.002 local terms energy: -162.835611 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 13.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -457.756059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.756059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.020538 (E_RNA) where: Base-Base interactions energy: -319.445 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.242 local terms energy: -155.332716 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 17.264 (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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -424.252512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.252512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.282991 (E_RNA) where: Base-Base interactions energy: -299.050 where: short stacking energy: -141.733 Base-Backbone interact. energy: -0.120 local terms energy: -141.125753 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 15.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -445.895587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.895587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.587330 (E_RNA) where: Base-Base interactions energy: -303.220 where: short stacking energy: -139.636 Base-Backbone interact. energy: -0.390 local terms energy: -157.123660 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 14.692 (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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -432.766694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.766694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.575274 (E_RNA) where: Base-Base interactions energy: -309.594 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.061 local terms energy: -135.920159 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 12.809 (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: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -414.526415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.526415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.402880 (E_RNA) where: Base-Base interactions energy: -296.176 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.252 local terms energy: -137.975140 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 19.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -433.711182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.711182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.502323 (E_RNA) where: Base-Base interactions energy: -305.675 where: short stacking energy: -144.194 Base-Backbone interact. energy: -0.506 local terms energy: -143.321159 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 15.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -375.395162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.395162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.366491 (E_RNA) where: Base-Base interactions energy: -265.515 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.012 local terms energy: -125.839191 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 15.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -270.131925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.131925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.444705 (E_RNA) where: Base-Base interactions energy: -193.203 where: short stacking energy: -84.215 Base-Backbone interact. energy: 0.741 local terms energy: -99.982728 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 22.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -493.324601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.324601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.027022 (E_RNA) where: Base-Base interactions energy: -346.423 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.009 local terms energy: -160.594586 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 13.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -471.439245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.439245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.278914 (E_RNA) where: Base-Base interactions energy: -326.973 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.007 local terms energy: -159.299040 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 14.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -454.103393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.103393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.747323 (E_RNA) where: Base-Base interactions energy: -314.945 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.003 local terms energy: -154.799068 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 15.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -444.463500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.463500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.944195 (E_RNA) where: Base-Base interactions energy: -309.268 where: short stacking energy: -141.119 Base-Backbone interact. energy: 1.458 local terms energy: -153.901854 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 16.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -410.876169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.876169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.185523 (E_RNA) where: Base-Base interactions energy: -289.129 where: short stacking energy: -128.955 Base-Backbone interact. energy: -0.035 local terms energy: -134.021295 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 12.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -454.368911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.368911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.859933 (E_RNA) where: Base-Base interactions energy: -309.847 where: short stacking energy: -142.570 Base-Backbone interact. energy: -1.104 local terms energy: -158.310184 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 14.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -407.536868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.724981 (E_RNA) where: Base-Base interactions energy: -290.176 where: short stacking energy: -134.490 Base-Backbone interact. energy: -0.049 local terms energy: -131.499655 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 14.188 (S_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: 478 Temperature: 1.250000 Total energy: -398.910779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.910779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.473183 (E_RNA) where: Base-Base interactions energy: -277.681 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.094 local terms energy: -136.697770 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 15.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -384.434928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.434928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.089876 (E_RNA) where: Base-Base interactions energy: -271.138 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.285 local terms energy: -131.956493 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 18.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -250.198292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.198292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.285732 (E_RNA) where: Base-Base interactions energy: -165.543 where: short stacking energy: -68.172 Base-Backbone interact. energy: 4.673 local terms energy: -117.416134 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 28.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -494.866828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.866828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.465088 (E_RNA) where: Base-Base interactions energy: -334.404 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.010 local terms energy: -174.051177 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 13.598 (S_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: 479 Temperature: 0.950000 Total energy: -469.891046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.891046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.259338 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.045 local terms energy: -159.499370 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 13.368 (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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -449.594739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.594739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.524846 (E_RNA) where: Base-Base interactions energy: -318.262 where: short stacking energy: -136.787 Base-Backbone interact. energy: -0.760 local terms energy: -148.503559 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 17.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -442.439726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.439726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.259705 (E_RNA) where: Base-Base interactions energy: -309.778 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.365 local terms energy: -148.116935 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 15.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -426.063206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.063206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.236371 (E_RNA) where: Base-Base interactions energy: -288.823 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.290 local terms energy: -154.122573 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 17.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -432.641774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.641774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.166398 (E_RNA) where: Base-Base interactions energy: -300.740 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.174 local terms energy: -144.252819 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 12.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -423.846776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.846776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.758731 (E_RNA) where: Base-Base interactions energy: -295.976 where: short stacking energy: -142.144 Base-Backbone interact. energy: 1.560 local terms energy: -142.342485 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 12.912 (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: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -393.117872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.117872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.042827 (E_RNA) where: Base-Base interactions energy: -268.669 where: short stacking energy: -115.532 Base-Backbone interact. energy: 0.681 local terms energy: -145.294043 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 19.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -377.469468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.469468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.702203 (E_RNA) where: Base-Base interactions energy: -279.786 where: short stacking energy: -129.355 Base-Backbone interact. energy: -0.220 local terms energy: -115.696958 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 18.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -267.465268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.465268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.405610 (E_RNA) where: Base-Base interactions energy: -178.790 where: short stacking energy: -77.115 Base-Backbone interact. energy: -0.103 local terms energy: -115.512595 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 26.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -486.124482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.124482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677465 (E_RNA) where: Base-Base interactions energy: -338.916 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.008 local terms energy: -160.753380 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 13.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -475.191057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.191057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.409550 (E_RNA) where: Base-Base interactions energy: -324.821 where: short stacking energy: -146.231 Base-Backbone interact. energy: 1.432 local terms energy: -166.020717 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 14.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -437.360382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.360382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.390244 (E_RNA) where: Base-Base interactions energy: -304.725 where: short stacking energy: -137.058 Base-Backbone interact. energy: 0.097 local terms energy: -149.761992 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 17.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -448.108391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.108391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.428922 (E_RNA) where: Base-Base interactions energy: -312.337 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.092 local terms energy: -151.999975 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 16.321 (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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -442.419068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.419068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.950860 (E_RNA) where: Base-Base interactions energy: -311.762 where: short stacking energy: -138.154 Base-Backbone interact. energy: 0.245 local terms energy: -145.441209 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 13.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -437.136543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.136543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.866588 (E_RNA) where: Base-Base interactions energy: -321.000 where: short stacking energy: -148.949 Base-Backbone interact. energy: -0.010 local terms energy: -133.856329 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 17.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -439.018679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.018679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.384439 (E_RNA) where: Base-Base interactions energy: -315.250 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.033 local terms energy: -137.101458 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 13.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -370.314619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.314619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.384240 (E_RNA) where: Base-Base interactions energy: -259.010 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.308 local terms energy: -134.066683 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 23.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -362.999768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.999768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.624784 (E_RNA) where: Base-Base interactions energy: -251.572 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.060 local terms energy: -133.992400 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 22.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -254.505824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.505824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.283802 (E_RNA) where: Base-Base interactions energy: -168.859 where: short stacking energy: -65.971 Base-Backbone interact. energy: 1.374 local terms energy: -114.799003 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 27.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -491.353290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.353290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.785288 (E_RNA) where: Base-Base interactions energy: -340.456 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.777 local terms energy: -162.552351 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -481.131258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.131258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.024426 (E_RNA) where: Base-Base interactions energy: -346.712 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.303 local terms energy: -150.009692 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 15.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -463.893167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.893167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.654138 (E_RNA) where: Base-Base interactions energy: -313.677 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.001 local terms energy: -164.975879 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 14.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -435.911434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.911434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.537416 (E_RNA) where: Base-Base interactions energy: -309.897 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.168 local terms energy: -140.540548 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 12.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -445.898520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.898520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.123045 (E_RNA) where: Base-Base interactions energy: -303.300 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.173 local terms energy: -160.650101 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 18.225 (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: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -419.443398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.443398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.179635 (E_RNA) where: Base-Base interactions energy: -292.924 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.014 local terms energy: -143.241513 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 16.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -434.023420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.023420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.342220 (E_RNA) where: Base-Base interactions energy: -303.450 where: short stacking energy: -128.161 Base-Backbone interact. energy: -0.040 local terms energy: -146.852498 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 16.319 (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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -390.049268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.049268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.041556 (E_RNA) where: Base-Base interactions energy: -279.797 where: short stacking energy: -110.053 Base-Backbone interact. energy: 0.450 local terms energy: -124.695329 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 13.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -359.144929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.144929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.427565 (E_RNA) where: Base-Base interactions energy: -248.849 where: short stacking energy: -111.647 Base-Backbone interact. energy: 0.032 local terms energy: -128.610100 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 18.283 (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: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -221.466838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.466838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.330323 (E_RNA) where: Base-Base interactions energy: -148.840 where: short stacking energy: -74.530 Base-Backbone interact. energy: 0.920 local terms energy: -100.410876 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 26.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -491.562860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.562860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.177703 (E_RNA) where: Base-Base interactions energy: -336.928 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.296 local terms energy: -168.953428 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 14.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -475.789370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.789370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.323349 (E_RNA) where: Base-Base interactions energy: -345.233 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.062 local terms energy: -145.028370 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 14.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -458.623205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.623205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.375168 (E_RNA) where: Base-Base interactions energy: -314.334 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.001 local terms energy: -161.039975 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 16.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -444.644024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.644024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.808624 (E_RNA) where: Base-Base interactions energy: -312.229 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.002 local terms energy: -147.884296 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 14.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -439.402469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.402469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.970001 (E_RNA) where: Base-Base interactions energy: -302.722 where: short stacking energy: -138.705 Base-Backbone interact. energy: -0.060 local terms energy: -152.188366 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 15.568 (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: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -435.276443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.276443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.056546 (E_RNA) where: Base-Base interactions energy: -307.525 where: short stacking energy: -129.326 Base-Backbone interact. energy: -0.504 local terms energy: -144.028378 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 16.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -418.564004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.564004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.807111 (E_RNA) where: Base-Base interactions energy: -302.441 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.145 local terms energy: -133.220714 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 17.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -389.021225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.021225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.160747 (E_RNA) where: Base-Base interactions energy: -275.259 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.041 local terms energy: -126.937605 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 13.140 (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: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -362.706925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.706925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.642781 (E_RNA) where: Base-Base interactions energy: -256.232 where: short stacking energy: -109.946 Base-Backbone interact. energy: 0.770 local terms energy: -126.181047 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 18.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -234.494356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.494356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.074168 (E_RNA) where: Base-Base interactions energy: -172.399 where: short stacking energy: -77.456 Base-Backbone interact. energy: 3.655 local terms energy: -91.329578 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 25.580 (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: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -498.722381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.722381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.386954 (E_RNA) where: Base-Base interactions energy: -347.527 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.047 local terms energy: -162.813031 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 11.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -465.596374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.596374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.745869 (E_RNA) where: Base-Base interactions energy: -328.040 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.605 local terms energy: -153.101095 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 16.149 (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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -460.929345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.929345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.832665 (E_RNA) where: Base-Base interactions energy: -316.402 where: short stacking energy: -150.986 Base-Backbone interact. energy: -0.004 local terms energy: -159.426985 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 14.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -444.193660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.193660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.633217 (E_RNA) where: Base-Base interactions energy: -304.674 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.024 local terms energy: -154.935509 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 15.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -431.479954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.479954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.974951 (E_RNA) where: Base-Base interactions energy: -290.688 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.004 local terms energy: -160.512017 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 18.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -420.478171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.478171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.809636 (E_RNA) where: Base-Base interactions energy: -290.314 where: short stacking energy: -137.948 Base-Backbone interact. energy: -0.018 local terms energy: -144.478010 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 14.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -389.551468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.551468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.202712 (E_RNA) where: Base-Base interactions energy: -270.592 where: short stacking energy: -123.066 Base-Backbone interact. energy: -0.114 local terms energy: -134.497278 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 15.651 (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: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -398.486427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.486427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.788092 (E_RNA) where: Base-Base interactions energy: -286.297 where: short stacking energy: -134.070 Base-Backbone interact. energy: -0.084 local terms energy: -130.085776 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 17.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -376.209456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.209456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.292550 (E_RNA) where: Base-Base interactions energy: -278.188 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.121 local terms energy: -119.983387 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 22.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -220.670416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.670416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.012727 (E_RNA) where: Base-Base interactions energy: -135.512 where: short stacking energy: -61.708 Base-Backbone interact. energy: -0.313 local terms energy: -113.187486 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 28.342 (S_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: 484 Temperature: 0.900000 Total energy: -471.383922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.383922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.345102 (E_RNA) where: Base-Base interactions energy: -344.189 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.214 local terms energy: -142.942307 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 15.961 (S_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: 484 Temperature: 0.950000 Total energy: -475.808390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.808390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.424416 (E_RNA) where: Base-Base interactions energy: -332.358 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.067 local terms energy: -158.998660 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 15.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -451.031832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.031832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.108299 (E_RNA) where: Base-Base interactions energy: -308.536 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.063 local terms energy: -156.509487 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 14.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -430.239978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.239978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.080093 (E_RNA) where: Base-Base interactions energy: -302.009 where: short stacking energy: -136.791 Base-Backbone interact. energy: -0.004 local terms energy: -148.066446 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 19.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -419.239974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.239974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.391083 (E_RNA) where: Base-Base interactions energy: -305.988 where: short stacking energy: -138.830 Base-Backbone interact. energy: -0.107 local terms energy: -130.272813 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 16.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -431.321537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.321537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.544263 (E_RNA) where: Base-Base interactions energy: -291.713 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.239 local terms energy: -154.592183 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 15.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -422.457182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.457182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.406297 (E_RNA) where: Base-Base interactions energy: -307.566 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.947 local terms energy: -133.893766 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 19.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -374.903514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.903514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.176254 (E_RNA) where: Base-Base interactions energy: -259.182 where: short stacking energy: -126.909 Base-Backbone interact. energy: -0.989 local terms energy: -132.005004 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 17.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -362.349820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.349820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299093 (E_RNA) where: Base-Base interactions energy: -264.858 where: short stacking energy: -126.251 Base-Backbone interact. energy: -0.097 local terms energy: -114.343983 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 16.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -237.840259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.840259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.292977 (E_RNA) where: Base-Base interactions energy: -163.976 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.577 local terms energy: -100.740544 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 27.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -492.215560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276094 (E_RNA) where: Base-Base interactions energy: -348.530 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.599 local terms energy: -158.147728 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 15.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -465.799049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.799049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.950674 (E_RNA) where: Base-Base interactions energy: -313.855 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.012 local terms energy: -167.084108 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 15.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -468.286043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.286043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.168299 (E_RNA) where: Base-Base interactions energy: -337.298 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.327 local terms energy: -146.543619 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 15.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -435.658601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.658601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.390545 (E_RNA) where: Base-Base interactions energy: -300.552 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.072 local terms energy: -151.520318 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 15.732 (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: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -432.430378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.430378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.728380 (E_RNA) where: Base-Base interactions energy: -297.557 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.004 local terms energy: -153.287733 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 16.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -431.001516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.001516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.289429 (E_RNA) where: Base-Base interactions energy: -308.329 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.176 local terms energy: -136.784514 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 14.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -397.658469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.658469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.952870 (E_RNA) where: Base-Base interactions energy: -268.663 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.386 local terms energy: -144.904471 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 16.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -362.555143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.555143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809748 (E_RNA) where: Base-Base interactions energy: -252.137 where: short stacking energy: -110.833 Base-Backbone interact. energy: -0.129 local terms energy: -128.543817 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 18.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -380.407720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.407720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.137931 (E_RNA) where: Base-Base interactions energy: -261.448 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.747 local terms energy: -132.942869 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 14.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -214.419398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.419398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.745385 (E_RNA) where: Base-Base interactions energy: -134.102 where: short stacking energy: -64.775 Base-Backbone interact. energy: 1.590 local terms energy: -109.234200 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 27.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/20bp-a3e16c40_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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -480.232545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.024929 (E_RNA) where: Base-Base interactions energy: -334.323 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.006 local terms energy: -159.696189 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 13.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -474.255965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.653991 (E_RNA) where: Base-Base interactions energy: -339.804 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.003 local terms energy: -150.846481 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 16.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -469.130764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.130764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.996443 (E_RNA) where: Base-Base interactions energy: -330.658 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.039 local terms energy: -156.300027 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 17.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -440.612519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.612519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.190308 (E_RNA) where: Base-Base interactions energy: -323.314 where: short stacking energy: -146.462 Base-Backbone interact. energy: 0.253 local terms energy: -136.128630 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 18.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -429.266552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.266552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.911543 (E_RNA) where: Base-Base interactions energy: -287.356 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.035 local terms energy: -156.520735 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 14.645 (S_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: 486 Temperature: 1.150000 Total energy: -416.631365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.631365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.737726 (E_RNA) where: Base-Base interactions energy: -293.065 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.098 local terms energy: -141.574506 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 18.106 (S_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: 486 Temperature: 1.200000 Total energy: -387.838314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.838314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.954688 (E_RNA) where: Base-Base interactions energy: -276.703 where: short stacking energy: -117.137 Base-Backbone interact. energy: -0.149 local terms energy: -127.232129 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 14.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -371.154705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.154705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.981728 (E_RNA) where: Base-Base interactions energy: -263.801 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.863 local terms energy: -122.318350 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 15.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -378.693095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.693095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.224640 (E_RNA) where: Base-Base interactions energy: -254.864 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.605 local terms energy: -136.755679 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 13.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -228.643510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.643510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.119713 (E_RNA) where: Base-Base interactions energy: -142.202 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.155 local terms energy: -99.762670 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 13.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)