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/H79-e3d050c6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa: 2 curr_seq: _CUGAGGUUAGGAGUUUGAGAC_ curr_seq: _GUCUCAAACUCCUAACCUCAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAGGUUAGGAGUUUGAGAC chainId: B, chainSeq: GUCUCAAACUCCUAACCUCAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, 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: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa: 2 curr_seq: _CUGAGGUUAGGAGUUUGAGAC_ curr_seq: _GUCUCAAACUCCUAACCUCAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAGGUUAGGAGUUUGAGAC chainId: B, chainSeq: GUCUCAAACUCCUAACCUCAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, 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: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa: 2 curr_seq: _CUGAGGUUAGGAGUUUGAGAC_ curr_seq: _GUCUCAAACUCCUAACCUCAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAGGUUAGGAGUUUGAGAC chainId: B, chainSeq: GUCUCAAACUCCUAACCUCAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, 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: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa: 2 curr_seq: _CUGAGGUUAGGAGUUUGAGAC_ curr_seq: _GUCUCAAACUCCUAACCUCAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAGGUUAGGAGUUUGAGAC chainId: B, chainSeq: GUCUCAAACUCCUAACCUCAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, 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: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa: 2 curr_seq: _CUGAGGUUAGGAGUUUGAGAC_ curr_seq: _GUCUCAAACUCCUAACCUCAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAGGUUAGGAGUUUGAGAC chainId: B, chainSeq: GUCUCAAACUCCUAACCUCAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, 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: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa: 2 curr_seq: _CUGAGGUUAGGAGUUUGAGAC_ curr_seq: _GUCUCAAACUCCUAACCUCAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAGGUUAGGAGUUUGAGAC chainId: B, chainSeq: GUCUCAAACUCCUAACCUCAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, 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: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa: 2 curr_seq: _CUGAGGUUAGGAGUUUGAGAC_ curr_seq: _GUCUCAAACUCCUAACCUCAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAGGUUAGGAGUUUGAGAC chainId: B, chainSeq: GUCUCAAACUCCUAACCUCAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, 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: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa: 2 curr_seq: _CUGAGGUUAGGAGUUUGAGAC_ curr_seq: _GUCUCAAACUCCUAACCUCAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAGGUUAGGAGUUUGAGAC chainId: B, chainSeq: GUCUCAAACUCCUAACCUCAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, 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: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa: 2 curr_seq: _CUGAGGUUAGGAGUUUGAGAC_ curr_seq: _GUCUCAAACUCCUAACCUCAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAGGUUAGGAGUUUGAGAC chainId: B, chainSeq: GUCUCAAACUCCUAACCUCAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, 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: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H79-e3d050c6/inputs/seq.fa: 2 curr_seq: _CUGAGGUUAGGAGUUUGAGAC_ curr_seq: _GUCUCAAACUCCUAACCUCAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUGAGGUUAGGAGUUUGAGAC chainId: B, chainSeq: GUCUCAAACUCCUAACCUCAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, 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: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879992 (E_RNA) where: Base-Base interactions energy: -5.466 where: short stacking energy: -5.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879992 (E_RNA) where: Base-Base interactions energy: -5.466 where: short stacking energy: -5.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879992 (E_RNA) where: Base-Base interactions energy: -5.466 where: short stacking energy: -5.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879992 (E_RNA) where: Base-Base interactions energy: -5.466 where: short stacking energy: -5.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879992 (E_RNA) where: Base-Base interactions energy: -5.466 where: short stacking energy: -5.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879992 (E_RNA) where: Base-Base interactions energy: -5.466 where: short stacking energy: -5.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879992 (E_RNA) where: Base-Base interactions energy: -5.466 where: short stacking energy: -5.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879992 (E_RNA) where: Base-Base interactions energy: -5.466 where: short stacking energy: -5.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.857 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879992 (E_RNA) where: Base-Base interactions energy: -5.466 where: short stacking energy: -5.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879992 (E_RNA) where: Base-Base interactions energy: -5.466 where: short stacking energy: -5.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -363.972944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.972944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.764113 (E_RNA) where: Base-Base interactions energy: -264.823 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.290 local terms energy: -108.203853 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -304.697539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.697539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.310871 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -58.528 Base-Backbone interact. energy: -0.456 local terms energy: -97.793952 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -297.634114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.634114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.113839 (E_RNA) where: Base-Base interactions energy: -211.560 where: short stacking energy: -67.801 Base-Backbone interact. energy: 1.576 local terms energy: -102.129499 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 14.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -282.339437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.339437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.234745 (E_RNA) where: Base-Base interactions energy: -210.505 where: short stacking energy: -70.515 Base-Backbone interact. energy: -0.319 local terms energy: -89.410888 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 17.895 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -372.003478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.003478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.866364 (E_RNA) where: Base-Base interactions energy: -276.750 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.223 local terms energy: -102.894268 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -299.963509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.963509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.705348 (E_RNA) where: Base-Base interactions energy: -210.873 where: short stacking energy: -72.007 Base-Backbone interact. energy: 1.839 local terms energy: -102.670971 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 11.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -276.022755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.022755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.580669 (E_RNA) where: Base-Base interactions energy: -184.062 where: short stacking energy: -77.131 Base-Backbone interact. energy: -0.120 local terms energy: -113.553922 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 20.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -279.245963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.245963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.097730 (E_RNA) where: Base-Base interactions energy: -179.116 where: short stacking energy: -76.320 Base-Backbone interact. energy: 0.190 local terms energy: -121.761387 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 20.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -295.822037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.822037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.854332 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -81.058 Base-Backbone interact. energy: 3.658 local terms energy: -96.843023 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 13.032 (S_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: -236.777037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.777037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.126799 (E_RNA) where: Base-Base interactions energy: -179.820 where: short stacking energy: -73.321 Base-Backbone interact. energy: -1.065 local terms energy: -81.242126 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: 1.280 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 25.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -417.507776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.507776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632181 (E_RNA) where: Base-Base interactions energy: -318.572 where: short stacking energy: -110.205 Base-Backbone interact. energy: -0.459 local terms energy: -106.735933 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -342.037762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.037762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000222 (E_RNA) where: Base-Base interactions energy: -253.087 where: short stacking energy: -84.410 Base-Backbone interact. energy: -0.630 local terms energy: -102.283086 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 13.962 (S_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: -312.847472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.847472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.647385 (E_RNA) where: Base-Base interactions energy: -228.774 where: short stacking energy: -70.521 Base-Backbone interact. energy: 1.094 local terms energy: -96.967292 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -21.429 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -439.092393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.092393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.032020 (E_RNA) where: Base-Base interactions energy: -310.969 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.425 local terms energy: -130.313991 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.472035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.472035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.000846 (E_RNA) where: Base-Base interactions energy: -236.679 where: short stacking energy: -74.101 Base-Backbone interact. energy: -0.611 local terms energy: -102.710757 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 12.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -322.989393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.989393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.738329 (E_RNA) where: Base-Base interactions energy: -229.482 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.284 local terms energy: -104.928662 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 10.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -353.100232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.100232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.024905 (E_RNA) where: Base-Base interactions energy: -256.416 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.108 local terms energy: -110.956616 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 9.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -384.951048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.951048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.316801 (E_RNA) where: Base-Base interactions energy: -300.465 where: short stacking energy: -107.427 Base-Backbone interact. energy: -0.057 local terms energy: -94.794169 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 10.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -283.991611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.991611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.525914 (E_RNA) where: Base-Base interactions energy: -202.910 where: short stacking energy: -63.785 Base-Backbone interact. energy: -0.364 local terms energy: -97.467195 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 16.534 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -274.918327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.918327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.258209 (E_RNA) where: Base-Base interactions energy: -198.997 where: short stacking energy: -78.834 Base-Backbone interact. energy: -0.763 local terms energy: -94.498194 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 19.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -446.328689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.328689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.153499 (E_RNA) where: Base-Base interactions energy: -322.994 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.366 local terms energy: -129.734369 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -376.490138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.490138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.222940 (E_RNA) where: Base-Base interactions energy: -272.395 where: short stacking energy: -82.883 Base-Backbone interact. energy: -0.154 local terms energy: -109.705672 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -467.010635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.010635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.776166 (E_RNA) where: Base-Base interactions energy: -344.644 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.050 local terms energy: -124.082149 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 1.766 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -343.935372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.935372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.655524 (E_RNA) where: Base-Base interactions energy: -255.187 where: short stacking energy: -84.137 Base-Backbone interact. energy: -0.302 local terms energy: -94.559809 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -372.418191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.418191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.836867 (E_RNA) where: Base-Base interactions energy: -272.334 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.050 local terms energy: -113.452860 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 13.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -349.627043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.627043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.362055 (E_RNA) where: Base-Base interactions energy: -262.971 where: short stacking energy: -92.415 Base-Backbone interact. energy: -0.218 local terms energy: -93.173078 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 6.735 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -401.010828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.010828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.973109 (E_RNA) where: Base-Base interactions energy: -288.439 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.314 local terms energy: -119.219996 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 6.962 (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: 4 Temperature: 1.250000 Total energy: -348.732149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.732149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.813668 (E_RNA) where: Base-Base interactions energy: -245.760 where: short stacking energy: -81.382 Base-Backbone interact. energy: -1.889 local terms energy: -112.164712 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 11.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -399.214252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.214252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.690077 (E_RNA) where: Base-Base interactions energy: -286.772 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.355 local terms energy: -118.562319 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -253.043648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.043648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.885113 (E_RNA) where: Base-Base interactions energy: -175.541 where: short stacking energy: -57.866 Base-Backbone interact. energy: -0.333 local terms energy: -102.752833 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 24.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -461.110438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.110438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.836540 (E_RNA) where: Base-Base interactions energy: -343.234 where: short stacking energy: -112.471 Base-Backbone interact. energy: -0.495 local terms energy: -126.107541 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 8.726 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -473.828529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.828529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.997410 (E_RNA) where: Base-Base interactions energy: -356.425 where: short stacking energy: -129.693 Base-Backbone interact. energy: -0.508 local terms energy: -121.063729 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -422.799354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.799354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.836491 (E_RNA) where: Base-Base interactions energy: -317.819 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.402 local terms energy: -110.247662 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -388.545099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.545099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.926247 (E_RNA) where: Base-Base interactions energy: -282.599 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.426 local terms energy: -111.901201 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -386.960864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.960864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.753471 (E_RNA) where: Base-Base interactions energy: -285.046 where: short stacking energy: -99.265 Base-Backbone interact. energy: -0.473 local terms energy: -107.234925 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 5.793 (S_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: 5 Temperature: 1.150000 Total energy: -417.861107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.861107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.744368 (E_RNA) where: Base-Base interactions energy: -310.564 where: short stacking energy: -102.767 Base-Backbone interact. energy: -0.040 local terms energy: -112.139882 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -2.936 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -360.514026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.514026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.193657 (E_RNA) where: Base-Base interactions energy: -264.379 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.051 local terms energy: -107.763303 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 11.680 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -456.903815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.903815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.050660 (E_RNA) where: Base-Base interactions energy: -347.713 where: short stacking energy: -129.259 Base-Backbone interact. energy: -0.204 local terms energy: -116.134144 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -374.280913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.280913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.415863 (E_RNA) where: Base-Base interactions energy: -285.530 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.818 local terms energy: -95.068304 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -277.674627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.674627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.751738 (E_RNA) where: Base-Base interactions energy: -188.461 where: short stacking energy: -67.394 Base-Backbone interact. energy: -0.955 local terms energy: -104.336117 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -19.652 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -479.018408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.018408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.090046 (E_RNA) where: Base-Base interactions energy: -351.484 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.777 local terms energy: -131.828374 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -448.247059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.247059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.863601 (E_RNA) where: Base-Base interactions energy: -344.450 where: short stacking energy: -106.553 Base-Backbone interact. energy: 0.168 local terms energy: -112.454663 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -421.431406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.431406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.105650 (E_RNA) where: Base-Base interactions energy: -312.393 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.284 local terms energy: -115.428398 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. 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: -396.957016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.957016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.015999 (E_RNA) where: Base-Base interactions energy: -295.484 where: short stacking energy: -86.905 Base-Backbone interact. energy: 0.776 local terms energy: -108.308107 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -419.598538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.598538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.013047 (E_RNA) where: Base-Base interactions energy: -320.063 where: short stacking energy: -94.459 Base-Backbone interact. energy: -0.265 local terms energy: -104.685173 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -379.367919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.367919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.783058 (E_RNA) where: Base-Base interactions energy: -277.478 where: short stacking energy: -103.952 Base-Backbone interact. energy: 1.329 local terms energy: -111.634115 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 8.415 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -461.188259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.300393 (E_RNA) where: Base-Base interactions energy: -346.575 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.713 local terms energy: -119.012252 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 5.112 (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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -360.817563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.817563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.279788 (E_RNA) where: Base-Base interactions energy: -270.162 where: short stacking energy: -95.743 Base-Backbone interact. energy: -0.519 local terms energy: -99.783149 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 8.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -393.418054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.418054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.149532 (E_RNA) where: Base-Base interactions energy: -299.868 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.768 local terms energy: -105.513111 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 12.731 (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: 6 Temperature: 1.350000 Total energy: -271.175626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.175626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.760019 (E_RNA) where: Base-Base interactions energy: -199.191 where: short stacking energy: -64.847 Base-Backbone interact. energy: 1.120 local terms energy: -91.689575 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -17.640 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -479.425705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.425705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.322859 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -124.818 Base-Backbone interact. energy: -0.179 local terms energy: -129.224187 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -419.298852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.298852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.278142 (E_RNA) where: Base-Base interactions energy: -311.794 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.139 local terms energy: -110.345715 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -444.733887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.733887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.755289 (E_RNA) where: Base-Base interactions energy: -325.855 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.266 local terms energy: -125.633849 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 7.021 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -450.524757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.524757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.763968 (E_RNA) where: Base-Base interactions energy: -325.637 where: short stacking energy: -101.237 Base-Backbone interact. energy: -0.071 local terms energy: -129.056320 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 4.239 (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: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -409.388934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.388934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.703927 (E_RNA) where: Base-Base interactions energy: -292.267 where: short stacking energy: -99.132 Base-Backbone interact. energy: 0.692 local terms energy: -123.129305 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -472.679275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.679275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.688414 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -135.182 Base-Backbone interact. energy: 0.260 local terms energy: -125.775951 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -415.175266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.077032 (E_RNA) where: Base-Base interactions energy: -318.337 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.949 local terms energy: -111.791321 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 15.902 (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: 7 Temperature: 1.250000 Total energy: -426.161144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.161144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.065207 (E_RNA) where: Base-Base interactions energy: -315.446 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.666 local terms energy: -116.408104 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -378.021705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.021705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.245157 (E_RNA) where: Base-Base interactions energy: -284.237 where: short stacking energy: -103.807 Base-Backbone interact. energy: -0.809 local terms energy: -99.199307 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -293.846708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.846708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.524338 (E_RNA) where: Base-Base interactions energy: -221.158 where: short stacking energy: -91.393 Base-Backbone interact. energy: 2.553 local terms energy: -106.707842 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 30.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -481.428128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.428128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.179599 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -124.281 Base-Backbone interact. energy: -0.649 local terms energy: -120.311884 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -431.314357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.314357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.053380 (E_RNA) where: Base-Base interactions energy: -311.901 where: short stacking energy: -90.851 Base-Backbone interact. energy: -0.677 local terms energy: -122.474858 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -456.254753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.254753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.386854 (E_RNA) where: Base-Base interactions energy: -334.584 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.353 local terms energy: -126.450181 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -433.095022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.095022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.925166 (E_RNA) where: Base-Base interactions energy: -318.129 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.763 local terms energy: -120.364325 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -494.676794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.676794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.696888 (E_RNA) where: Base-Base interactions energy: -352.574 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.549 local terms energy: -146.573390 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -403.206625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.206625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.362198 (E_RNA) where: Base-Base interactions energy: -298.870 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.382 local terms energy: -111.110560 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 7.156 (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: 8 Temperature: 1.200000 Total energy: -451.225410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.225410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044294 (E_RNA) where: Base-Base interactions energy: -332.166 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.477 local terms energy: -129.401875 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 10.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -422.042427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.042427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.458442 (E_RNA) where: Base-Base interactions energy: -316.885 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.528 local terms energy: -111.045467 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -399.176617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.176617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.323636 (E_RNA) where: Base-Base interactions energy: -308.625 where: short stacking energy: -108.870 Base-Backbone interact. energy: -1.346 local terms energy: -101.352722 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 12.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -332.151612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.151612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.844162 (E_RNA) where: Base-Base interactions energy: -250.327 where: short stacking energy: -90.348 Base-Backbone interact. energy: -0.225 local terms energy: -104.292499 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 22.693 (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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -473.399492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.399492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.487887 (E_RNA) where: Base-Base interactions energy: -349.375 where: short stacking energy: -120.190 Base-Backbone interact. energy: 0.070 local terms energy: -126.182943 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -447.767124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.767124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.699903 (E_RNA) where: Base-Base interactions energy: -332.550 where: short stacking energy: -107.051 Base-Backbone interact. energy: -0.345 local terms energy: -119.804646 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 4.933 (S_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: 9 Temperature: 1.000000 Total energy: -448.687563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.687563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.472792 (E_RNA) where: Base-Base interactions energy: -334.068 where: short stacking energy: -110.426 Base-Backbone interact. energy: 0.187 local terms energy: -119.592046 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 4.785 (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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -509.707701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.707701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.537562 (E_RNA) where: Base-Base interactions energy: -369.715 where: short stacking energy: -142.323 Base-Backbone interact. energy: 0.090 local terms energy: -142.911982 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 2.830 (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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -428.493600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.493600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.259258 (E_RNA) where: Base-Base interactions energy: -308.369 where: short stacking energy: -99.107 Base-Backbone interact. energy: -1.008 local terms energy: -126.213062 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -454.358499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.501225 (E_RNA) where: Base-Base interactions energy: -342.127 where: short stacking energy: -130.687 Base-Backbone interact. energy: 2.946 local terms energy: -123.320188 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -391.726625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.726625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.100622 (E_RNA) where: Base-Base interactions energy: -275.245 where: short stacking energy: -97.131 Base-Backbone interact. energy: 0.129 local terms energy: -126.984370 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 10.374 (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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -440.363955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.363955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.256401 (E_RNA) where: Base-Base interactions energy: -313.786 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.507 local terms energy: -132.963457 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -412.664097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.664097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.029661 (E_RNA) where: Base-Base interactions energy: -300.553 where: short stacking energy: -101.810 Base-Backbone interact. energy: 2.965 local terms energy: -120.442193 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -387.878238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.878238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.849784 (E_RNA) where: Base-Base interactions energy: -278.934 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.200 local terms energy: -118.715667 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -469.774550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.774550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.288196 (E_RNA) where: Base-Base interactions energy: -339.528 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.197 local terms energy: -136.562900 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 6.514 (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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -466.031406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.031406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.436214 (E_RNA) where: Base-Base interactions energy: -343.487 where: short stacking energy: -114.402 Base-Backbone interact. energy: -0.538 local terms energy: -128.411515 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -524.521793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.521793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.590183 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -142.578 Base-Backbone interact. energy: 2.438 local terms energy: -144.076580 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -464.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.150296 (E_RNA) where: Base-Base interactions energy: -339.328 where: short stacking energy: -117.754 Base-Backbone interact. energy: 0.546 local terms energy: -134.368888 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 8.966 (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: 10 Temperature: 1.100000 Total energy: -473.330088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.330088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.251608 (E_RNA) where: Base-Base interactions energy: -344.128 where: short stacking energy: -126.042 Base-Backbone interact. energy: 1.792 local terms energy: -139.915519 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -458.571325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.571325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.373104 (E_RNA) where: Base-Base interactions energy: -324.397 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.913 local terms energy: -141.063523 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -459.023660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.023660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.067216 (E_RNA) where: Base-Base interactions energy: -333.821 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.922 local terms energy: -129.324181 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -400.355281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.355281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.798671 (E_RNA) where: Base-Base interactions energy: -297.513 where: short stacking energy: -105.029 Base-Backbone interact. energy: 1.962 local terms energy: -111.246867 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -432.717359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.717359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.588101 (E_RNA) where: Base-Base interactions energy: -323.213 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.408 local terms energy: -116.890342 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -407.081089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.081089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.071232 (E_RNA) where: Base-Base interactions energy: -313.257 where: short stacking energy: -122.506 Base-Backbone interact. energy: 0.518 local terms energy: -109.332598 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 14.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -478.188837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.188837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.119810 (E_RNA) where: Base-Base interactions energy: -343.932 where: short stacking energy: -125.727 Base-Backbone interact. energy: -0.617 local terms energy: -139.570851 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -536.050263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.050263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.050202 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -139.224 Base-Backbone interact. energy: 0.385 local terms energy: -147.071654 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -473.960737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.960737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.511024 (E_RNA) where: Base-Base interactions energy: -346.154 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.457 local terms energy: -130.900337 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 3.550 (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: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -483.962066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.962066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.277203 (E_RNA) where: Base-Base interactions energy: -356.971 where: short stacking energy: -132.202 Base-Backbone interact. energy: -0.316 local terms energy: -132.989641 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 6.315 (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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -435.823369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.823369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.992047 (E_RNA) where: Base-Base interactions energy: -322.053 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.090 local terms energy: -118.849052 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -479.674080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.674080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.895288 (E_RNA) where: Base-Base interactions energy: -346.563 where: short stacking energy: -125.093 Base-Backbone interact. energy: -0.760 local terms energy: -138.571699 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -454.084724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.084724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.520347 (E_RNA) where: Base-Base interactions energy: -338.724 where: short stacking energy: -108.991 Base-Backbone interact. energy: -0.786 local terms energy: -116.010055 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -452.527954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.527954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.050247 (E_RNA) where: Base-Base interactions energy: -325.006 where: short stacking energy: -126.892 Base-Backbone interact. energy: -1.077 local terms energy: -140.537850 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 13.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -422.017578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.017578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.934099 (E_RNA) where: Base-Base interactions energy: -306.211 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.535 local terms energy: -125.188074 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -405.364304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.364304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.627600 (E_RNA) where: Base-Base interactions energy: -301.073 where: short stacking energy: -114.056 Base-Backbone interact. energy: 1.133 local terms energy: -121.688301 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 16.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -537.647314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.647314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.765410 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.472 local terms energy: -146.113039 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -471.191117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.191117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.162005 (E_RNA) where: Base-Base interactions energy: -341.664 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.689 local terms energy: -134.808118 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -494.939836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.939836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.890599 (E_RNA) where: Base-Base interactions energy: -362.608 where: short stacking energy: -143.476 Base-Backbone interact. energy: 0.488 local terms energy: -139.770960 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 6.951 (S_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: 12 Temperature: 1.050000 Total energy: -482.419697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.419697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.876159 (E_RNA) where: Base-Base interactions energy: -369.486 where: short stacking energy: -129.440 Base-Backbone interact. energy: 0.133 local terms energy: -113.523538 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -484.796959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.796959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.543385 (E_RNA) where: Base-Base interactions energy: -349.468 where: short stacking energy: -133.811 Base-Backbone interact. energy: -0.456 local terms energy: -142.619408 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 7.746 (S_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: 12 Temperature: 1.150000 Total energy: -405.664090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.664090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.088441 (E_RNA) where: Base-Base interactions energy: -301.355 where: short stacking energy: -108.882 Base-Backbone interact. energy: -0.216 local terms energy: -113.516982 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -447.558519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.558519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.161301 (E_RNA) where: Base-Base interactions energy: -330.881 where: short stacking energy: -115.065 Base-Backbone interact. energy: -0.503 local terms energy: -123.778001 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -474.001726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.001726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.228502 (E_RNA) where: Base-Base interactions energy: -352.037 where: short stacking energy: -135.220 Base-Backbone interact. energy: -1.173 local terms energy: -126.612275 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -429.272902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.272902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.995350 (E_RNA) where: Base-Base interactions energy: -306.356 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.007 local terms energy: -128.632578 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -441.097610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.097610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.472205 (E_RNA) where: Base-Base interactions energy: -330.135 where: short stacking energy: -128.658 Base-Backbone interact. energy: 3.127 local terms energy: -126.463546 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 12.375 (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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -551.474165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.676159 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.220 local terms energy: -152.829671 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -507.631848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.631848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.688288 (E_RNA) where: Base-Base interactions energy: -357.742 where: short stacking energy: -132.409 Base-Backbone interact. energy: -0.822 local terms energy: -156.124391 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -459.479866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.527560 (E_RNA) where: Base-Base interactions energy: -335.989 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.781 local terms energy: -135.757574 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -30.195 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: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -491.413841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.413841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.240830 (E_RNA) where: Base-Base interactions energy: -372.596 where: short stacking energy: -125.762 Base-Backbone interact. energy: -0.244 local terms energy: -119.401108 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -482.303785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.303785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.420945 (E_RNA) where: Base-Base interactions energy: -346.210 where: short stacking energy: -130.404 Base-Backbone interact. energy: -0.720 local terms energy: -143.491578 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -431.988469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.988469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.430741 (E_RNA) where: Base-Base interactions energy: -316.107 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.024 local terms energy: -126.299531 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 10.442 (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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -392.535944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.535944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.775886 (E_RNA) where: Base-Base interactions energy: -311.124 where: short stacking energy: -98.948 Base-Backbone interact. energy: -0.804 local terms energy: -85.847421 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -440.251945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.251945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.733895 (E_RNA) where: Base-Base interactions energy: -333.092 where: short stacking energy: -131.008 Base-Backbone interact. energy: -0.594 local terms energy: -115.048006 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -416.845019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.845019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.077856 (E_RNA) where: Base-Base interactions energy: -295.586 where: short stacking energy: -108.840 Base-Backbone interact. energy: -0.314 local terms energy: -126.177467 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 5.233 (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: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -455.128665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.128665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.468412 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -120.609 Base-Backbone interact. energy: 1.198 local terms energy: -131.367203 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 5.340 (S_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: 14 Temperature: 0.900000 Total energy: -550.077938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.077938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233369 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.209 local terms energy: -146.119835 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -513.899375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.899375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082497 (E_RNA) where: Base-Base interactions energy: -379.835 where: short stacking energy: -139.158 Base-Backbone interact. energy: -1.175 local terms energy: -138.071930 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -482.577629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.151183 (E_RNA) where: Base-Base interactions energy: -357.450 where: short stacking energy: -128.585 Base-Backbone interact. energy: -0.288 local terms energy: -127.412679 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -442.589587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.589587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.795840 (E_RNA) where: Base-Base interactions energy: -322.760 where: short stacking energy: -117.798 Base-Backbone interact. energy: -1.275 local terms energy: -123.760992 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -488.032552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.032552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.692786 (E_RNA) where: Base-Base interactions energy: -358.180 where: short stacking energy: -131.379 Base-Backbone interact. energy: -1.080 local terms energy: -132.433070 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -444.391767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.391767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.752949 (E_RNA) where: Base-Base interactions energy: -329.875 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.222 local terms energy: -121.656447 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 7.361 (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: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -446.553952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.553952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.958336 (E_RNA) where: Base-Base interactions energy: -327.441 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.788 local terms energy: -126.728944 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 8.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -399.945910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.945910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.297460 (E_RNA) where: Base-Base interactions energy: -287.524 where: short stacking energy: -103.645 Base-Backbone interact. energy: 2.008 local terms energy: -122.782221 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -465.973038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.973038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.963639 (E_RNA) where: Base-Base interactions energy: -340.978 where: short stacking energy: -130.074 Base-Backbone interact. energy: -0.275 local terms energy: -129.710239 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -423.636161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.636161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.192515 (E_RNA) where: Base-Base interactions energy: -299.950 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.020 local terms energy: -128.222963 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -546.479724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.479724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798664 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -145.373 Base-Backbone interact. energy: -0.186 local terms energy: -139.999132 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -522.571740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.571740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.320511 (E_RNA) where: Base-Base interactions energy: -379.798 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.459 local terms energy: -147.063699 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -476.091348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.091348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.010242 (E_RNA) where: Base-Base interactions energy: -349.226 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.247 local terms energy: -129.537303 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 2.919 (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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -497.869172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.869172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.261642 (E_RNA) where: Base-Base interactions energy: -367.411 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.713 local terms energy: -134.137690 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -437.738829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.738829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.861484 (E_RNA) where: Base-Base interactions energy: -325.043 where: short stacking energy: -107.316 Base-Backbone interact. energy: 0.348 local terms energy: -121.166899 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -467.121338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.121338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.607690 (E_RNA) where: Base-Base interactions energy: -341.221 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.742 local terms energy: -134.644494 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 9.486 (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: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -438.420949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.420949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.422732 (E_RNA) where: Base-Base interactions energy: -324.504 where: short stacking energy: -116.593 Base-Backbone interact. energy: -1.451 local terms energy: -120.468432 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -472.912746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.912746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.753761 (E_RNA) where: Base-Base interactions energy: -347.073 where: short stacking energy: -119.566 Base-Backbone interact. energy: 0.281 local terms energy: -128.961223 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -384.017415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.017415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.124837 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.648 local terms energy: -108.224401 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -404.081758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.081758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.245753 (E_RNA) where: Base-Base interactions energy: -279.189 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.003 local terms energy: -132.053556 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 7.164 (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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -550.711834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871382 (E_RNA) where: Base-Base interactions energy: -396.400 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.028 local terms energy: -155.443744 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -511.965011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.965011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.608232 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -137.791 Base-Backbone interact. energy: -0.722 local terms energy: -142.556098 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -518.245871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.245871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.787432 (E_RNA) where: Base-Base interactions energy: -379.263 where: short stacking energy: -138.365 Base-Backbone interact. energy: 0.328 local terms energy: -143.852411 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 4.542 (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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -475.898317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.898317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.855392 (E_RNA) where: Base-Base interactions energy: -344.045 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.009 local terms energy: -135.802146 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -490.830394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.830394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.537824 (E_RNA) where: Base-Base interactions energy: -362.204 where: short stacking energy: -133.346 Base-Backbone interact. energy: -1.227 local terms energy: -133.180110 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -431.818690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.818690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.535535 (E_RNA) where: Base-Base interactions energy: -313.790 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.883 local terms energy: -121.863134 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -472.447067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.447067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.947476 (E_RNA) where: Base-Base interactions energy: -358.509 where: short stacking energy: -124.737 Base-Backbone interact. energy: -0.501 local terms energy: -114.937837 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -426.238320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.238320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.783666 (E_RNA) where: Base-Base interactions energy: -311.810 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.639 local terms energy: -127.231509 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -451.909249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.909249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.478207 (E_RNA) where: Base-Base interactions energy: -332.455 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.072 local terms energy: -123.951651 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 4.569 (S_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: 16 Temperature: 1.350000 Total energy: -361.661979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.661979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.687970 (E_RNA) where: Base-Base interactions energy: -264.096 where: short stacking energy: -91.466 Base-Backbone interact. energy: -1.663 local terms energy: -105.928912 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 10.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -547.145636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.145636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.258099 (E_RNA) where: Base-Base interactions energy: -404.722 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.116 local terms energy: -143.419846 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -506.248791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.248791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.697094 (E_RNA) where: Base-Base interactions energy: -371.705 where: short stacking energy: -145.085 Base-Backbone interact. energy: 1.430 local terms energy: -140.421474 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -522.590901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.590901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.263885 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -143.857 Base-Backbone interact. energy: -0.711 local terms energy: -147.790184 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -521.586511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.586511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.735547 (E_RNA) where: Base-Base interactions energy: -384.040 where: short stacking energy: -145.851 Base-Backbone interact. energy: -0.149 local terms energy: -144.507424 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -465.657748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.657748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.816903 (E_RNA) where: Base-Base interactions energy: -349.653 where: short stacking energy: -115.838 Base-Backbone interact. energy: -0.033 local terms energy: -117.130843 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -477.580063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.580063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.297184 (E_RNA) where: Base-Base interactions energy: -349.947 where: short stacking energy: -121.772 Base-Backbone interact. energy: -0.181 local terms energy: -129.169146 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -422.480812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.480812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.316058 (E_RNA) where: Base-Base interactions energy: -306.398 where: short stacking energy: -116.858 Base-Backbone interact. energy: -1.501 local terms energy: -122.416898 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 7.835 (S_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: 17 Temperature: 1.250000 Total energy: -474.586040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.586040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.693542 (E_RNA) where: Base-Base interactions energy: -355.127 where: short stacking energy: -131.983 Base-Backbone interact. energy: 3.787 local terms energy: -127.354185 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -419.317462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.317462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.706269 (E_RNA) where: Base-Base interactions energy: -305.906 where: short stacking energy: -104.228 Base-Backbone interact. energy: 0.410 local terms energy: -120.210607 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -365.655209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.655209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.662566 (E_RNA) where: Base-Base interactions energy: -262.647 where: short stacking energy: -93.471 Base-Backbone interact. energy: 0.877 local terms energy: -111.892104 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -527.367010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.367010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.143021 (E_RNA) where: Base-Base interactions energy: -376.753 where: short stacking energy: -144.583 Base-Backbone interact. energy: -1.108 local terms energy: -155.245074 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -550.358766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.358766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600798 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -149.053 Base-Backbone interact. energy: 1.319 local terms energy: -149.301470 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -565.984891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.984891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311659 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -160.682 Base-Backbone interact. energy: -1.302 local terms energy: -145.201098 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -500.728531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.728531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.304496 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.442 local terms energy: -135.980570 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -490.313164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.313164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.012060 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -125.579 Base-Backbone interact. energy: -0.058 local terms energy: -143.749202 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -454.028070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.028070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.751889 (E_RNA) where: Base-Base interactions energy: -332.871 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.050 local terms energy: -125.865848 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -488.884427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.884427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.267989 (E_RNA) where: Base-Base interactions energy: -349.560 where: short stacking energy: -124.567 Base-Backbone interact. energy: 2.197 local terms energy: -143.750135 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -407.812077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.812077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.726709 (E_RNA) where: Base-Base interactions energy: -305.431 where: short stacking energy: -102.618 Base-Backbone interact. energy: -0.044 local terms energy: -109.251402 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -403.286416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.286416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.361170 (E_RNA) where: Base-Base interactions energy: -312.650 where: short stacking energy: -106.570 Base-Backbone interact. energy: 1.518 local terms energy: -97.228979 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -414.672393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.672393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.892249 (E_RNA) where: Base-Base interactions energy: -307.256 where: short stacking energy: -104.144 Base-Backbone interact. energy: -1.425 local terms energy: -110.211054 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 4.220 (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: 19 Temperature: 0.900000 Total energy: -528.296931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.296931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.930514 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -140.967 Base-Backbone interact. energy: -1.136 local terms energy: -146.137776 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -580.689509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980437 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.981 local terms energy: -155.894099 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -543.507788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.507788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155302 (E_RNA) where: Base-Base interactions energy: -393.585 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.012 local terms energy: -151.558373 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 1.648 (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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -492.648162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.648162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.500661 (E_RNA) where: Base-Base interactions energy: -360.112 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.141 local terms energy: -134.673866 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -489.851603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.851603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231769 (E_RNA) where: Base-Base interactions energy: -361.981 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.062 local terms energy: -130.188670 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -492.298770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.298770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.803854 (E_RNA) where: Base-Base interactions energy: -373.171 where: short stacking energy: -136.452 Base-Backbone interact. energy: 0.123 local terms energy: -122.597910 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -438.525213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.525213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.059409 (E_RNA) where: Base-Base interactions energy: -315.614 where: short stacking energy: -119.982 Base-Backbone interact. energy: -0.203 local terms energy: -130.242100 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -387.188627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.188627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.076013 (E_RNA) where: Base-Base interactions energy: -283.657 where: short stacking energy: -95.476 Base-Backbone interact. energy: 0.098 local terms energy: -109.516579 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -380.158111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.158111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.478513 (E_RNA) where: Base-Base interactions energy: -286.319 where: short stacking energy: -105.683 Base-Backbone interact. energy: 1.632 local terms energy: -102.792372 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 7.320 (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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -421.622662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.622662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.666357 (E_RNA) where: Base-Base interactions energy: -311.153 where: short stacking energy: -114.531 Base-Backbone interact. energy: -0.799 local terms energy: -121.714569 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 12.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -575.975870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177623 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -152.294 Base-Backbone interact. energy: -0.593 local terms energy: -156.557819 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -518.737562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.737562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.057937 (E_RNA) where: Base-Base interactions energy: -382.474 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.436 local terms energy: -140.352207 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -498.235482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.235482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.414879 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -128.831 Base-Backbone interact. energy: -1.652 local terms energy: -135.452344 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -520.366819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.366819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.077826 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -133.232 Base-Backbone interact. energy: -0.075 local terms energy: -140.234692 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -494.334836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770149 (E_RNA) where: Base-Base interactions energy: -354.192 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.111 local terms energy: -145.467188 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 5.435 (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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -484.820640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.148437 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.043 local terms energy: -128.886616 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -462.465527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.465527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.940831 (E_RNA) where: Base-Base interactions energy: -351.604 where: short stacking energy: -127.510 Base-Backbone interact. energy: 0.846 local terms energy: -116.182988 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 4.475 (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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -405.110031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.110031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.705462 (E_RNA) where: Base-Base interactions energy: -303.015 where: short stacking energy: -99.018 Base-Backbone interact. energy: 0.964 local terms energy: -108.654057 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -375.510566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.746556 (E_RNA) where: Base-Base interactions energy: -278.536 where: short stacking energy: -105.699 Base-Backbone interact. energy: -0.594 local terms energy: -108.617409 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -28.334 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: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -400.606027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.606027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.616224 (E_RNA) where: Base-Base interactions energy: -292.765 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.976 local terms energy: -119.875425 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 13.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -578.484845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636322 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.069 local terms energy: -155.157646 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.151 (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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -526.911057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.911057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.198242 (E_RNA) where: Base-Base interactions energy: -374.132 where: short stacking energy: -142.754 Base-Backbone interact. energy: -1.003 local terms energy: -156.224993 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -509.700696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.700696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.518511 (E_RNA) where: Base-Base interactions energy: -374.056 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.701 local terms energy: -141.761292 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 6.818 (S_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: 21 Temperature: 1.050000 Total energy: -513.097753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.370314 (E_RNA) where: Base-Base interactions energy: -379.268 where: short stacking energy: -140.658 Base-Backbone interact. energy: 4.305 local terms energy: -140.407549 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -511.433900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.433900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.633766 (E_RNA) where: Base-Base interactions energy: -380.459 where: short stacking energy: -136.428 Base-Backbone interact. energy: 0.602 local terms energy: -136.776920 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -479.762826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.762826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.810050 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.104 local terms energy: -125.973168 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -461.642233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.642233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.584257 (E_RNA) where: Base-Base interactions energy: -340.764 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.553 local terms energy: -124.267174 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 3.942 (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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -381.355613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.355613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.880595 (E_RNA) where: Base-Base interactions energy: -273.158 where: short stacking energy: -103.054 Base-Backbone interact. energy: -0.971 local terms energy: -119.751808 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -31.106 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -378.840869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.840869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.362211 (E_RNA) where: Base-Base interactions energy: -277.787 where: short stacking energy: -95.112 Base-Backbone interact. energy: 0.435 local terms energy: -108.010294 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -388.438899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.438899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.776016 (E_RNA) where: Base-Base interactions energy: -282.511 where: short stacking energy: -107.981 Base-Backbone interact. energy: -0.728 local terms energy: -123.536794 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 18.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -586.730841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.730841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.030992 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.002 local terms energy: -164.329684 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.300 (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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -511.038833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.038833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.602835 (E_RNA) where: Base-Base interactions energy: -363.204 where: short stacking energy: -129.839 Base-Backbone interact. energy: -0.234 local terms energy: -152.165437 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -529.782941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.782941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.244001 (E_RNA) where: Base-Base interactions energy: -388.256 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.189 local terms energy: -143.799742 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 2.461 (S_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: 22 Temperature: 1.050000 Total energy: -516.503306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.503306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.100868 (E_RNA) where: Base-Base interactions energy: -371.598 where: short stacking energy: -137.365 Base-Backbone interact. energy: -1.098 local terms energy: -149.405283 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -511.042623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.042623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.028719 (E_RNA) where: Base-Base interactions energy: -392.505 where: short stacking energy: -150.309 Base-Backbone interact. energy: 1.690 local terms energy: -122.213667 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -482.885946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.885946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.188538 (E_RNA) where: Base-Base interactions energy: -350.449 where: short stacking energy: -136.665 Base-Backbone interact. energy: -0.239 local terms energy: -140.500385 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -470.237134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.237134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.074371 (E_RNA) where: Base-Base interactions energy: -347.625 where: short stacking energy: -124.482 Base-Backbone interact. energy: 0.920 local terms energy: -127.369828 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -386.922690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.922690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.855972 (E_RNA) where: Base-Base interactions energy: -292.628 where: short stacking energy: -102.956 Base-Backbone interact. energy: 4.106 local terms energy: -114.334118 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 15.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -382.302863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.302863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.568357 (E_RNA) where: Base-Base interactions energy: -280.380 where: short stacking energy: -104.067 Base-Backbone interact. energy: 3.515 local terms energy: -114.703094 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -416.807441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.807441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.853150 (E_RNA) where: Base-Base interactions energy: -301.225 where: short stacking energy: -103.951 Base-Backbone interact. energy: -0.137 local terms energy: -121.491683 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 6.046 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -593.727827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.727827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043616 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.240 local terms energy: -159.494773 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -522.095305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.095305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.040153 (E_RNA) where: Base-Base interactions energy: -388.561 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.597 local terms energy: -140.988137 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -516.795331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.795331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.473614 (E_RNA) where: Base-Base interactions energy: -373.852 where: short stacking energy: -135.516 Base-Backbone interact. energy: 1.332 local terms energy: -146.953753 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -524.524671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.524671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.651062 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.238 local terms energy: -141.710051 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -484.311872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.311872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605040 (E_RNA) where: Base-Base interactions energy: -354.327 where: short stacking energy: -130.783 Base-Backbone interact. energy: -1.085 local terms energy: -134.192899 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -469.952423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.952423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.549664 (E_RNA) where: Base-Base interactions energy: -348.534 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.108 local terms energy: -125.906774 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -475.917337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.917337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.658469 (E_RNA) where: Base-Base interactions energy: -340.679 where: short stacking energy: -129.781 Base-Backbone interact. energy: -0.258 local terms energy: -141.721573 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -383.560927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.099307 (E_RNA) where: Base-Base interactions energy: -285.090 where: short stacking energy: -103.635 Base-Backbone interact. energy: 0.297 local terms energy: -110.306908 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 11.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -370.519187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.519187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.854317 (E_RNA) where: Base-Base interactions energy: -276.469 where: short stacking energy: -101.963 Base-Backbone interact. energy: -1.441 local terms energy: -100.943612 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -408.783950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.783950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.107272 (E_RNA) where: Base-Base interactions energy: -301.056 where: short stacking energy: -112.195 Base-Backbone interact. energy: -0.377 local terms energy: -122.674170 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 15.323 (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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -594.727047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005045 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.158 local terms energy: -170.677193 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -519.255876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.255876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.701954 (E_RNA) where: Base-Base interactions energy: -374.221 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.740 local terms energy: -155.880065 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -533.938629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.938629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.073115 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.109 local terms energy: -142.774437 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -503.800508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.800508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.592286 (E_RNA) where: Base-Base interactions energy: -367.475 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.224 local terms energy: -137.893977 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -505.731209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.731209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.487704 (E_RNA) where: Base-Base interactions energy: -368.756 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.401 local terms energy: -144.330690 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -481.552164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.552164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.249449 (E_RNA) where: Base-Base interactions energy: -353.215 where: short stacking energy: -137.148 Base-Backbone interact. energy: 4.455 local terms energy: -139.690681 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -470.814692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.814692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.771960 (E_RNA) where: Base-Base interactions energy: -341.067 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.414 local terms energy: -135.291260 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -411.164215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.164215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.148224 (E_RNA) where: Base-Base interactions energy: -297.776 where: short stacking energy: -106.382 Base-Backbone interact. energy: -0.654 local terms energy: -116.717866 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 3.984 (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: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -423.122527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.122527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.527471 (E_RNA) where: Base-Base interactions energy: -315.560 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.758 local terms energy: -114.209382 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -348.178618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.847119 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -95.180 Base-Backbone interact. energy: -1.405 local terms energy: -105.417257 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 19.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -596.157881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.157881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345923 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.166 local terms energy: -163.076724 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -540.905850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.905850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.649006 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.413 local terms energy: -141.900239 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -507.853794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.853794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.164689 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.068 local terms energy: -139.199874 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -515.782632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.782632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.546618 (E_RNA) where: Base-Base interactions energy: -375.396 where: short stacking energy: -137.936 Base-Backbone interact. energy: 1.027 local terms energy: -147.177993 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 5.764 (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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -491.674338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.674338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.918797 (E_RNA) where: Base-Base interactions energy: -355.088 where: short stacking energy: -135.166 Base-Backbone interact. energy: 1.423 local terms energy: -140.253748 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 2.244 (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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -489.655004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.655004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.376744 (E_RNA) where: Base-Base interactions energy: -357.851 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.567 local terms energy: -138.958725 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 7.722 (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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -456.910443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.910443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.938674 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -128.953 Base-Backbone interact. energy: 0.714 local terms energy: -124.432311 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -425.992795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.992795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.596793 (E_RNA) where: Base-Base interactions energy: -305.475 where: short stacking energy: -105.140 Base-Backbone interact. energy: -0.151 local terms energy: -123.970486 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -396.458684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.458684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.271370 (E_RNA) where: Base-Base interactions energy: -305.952 where: short stacking energy: -103.894 Base-Backbone interact. energy: 6.816 local terms energy: -104.135200 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 6.813 (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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -366.712413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.712413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.050392 (E_RNA) where: Base-Base interactions energy: -267.581 where: short stacking energy: -89.849 Base-Backbone interact. energy: 1.622 local terms energy: -112.092131 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 11.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -600.506696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.506696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601673 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.003 local terms energy: -164.122786 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -551.527694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.929175 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.128 local terms energy: -145.947521 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -508.593660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.398139 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -144.087 Base-Backbone interact. energy: 0.077 local terms energy: -139.195840 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -494.691632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.691632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.154664 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.328 local terms energy: -144.584837 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 8.463 (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: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -487.751274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.751274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.169212 (E_RNA) where: Base-Base interactions energy: -362.758 where: short stacking energy: -127.950 Base-Backbone interact. energy: 0.202 local terms energy: -127.613655 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 2.418 (S_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: 26 Temperature: 1.150000 Total energy: -478.187797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.187797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.247013 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -120.486 Base-Backbone interact. energy: 1.147 local terms energy: -125.665574 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -453.013674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.013674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.664754 (E_RNA) where: Base-Base interactions energy: -341.804 where: short stacking energy: -132.872 Base-Backbone interact. energy: 2.087 local terms energy: -125.340694 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -419.102582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.102582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.469817 (E_RNA) where: Base-Base interactions energy: -313.794 where: short stacking energy: -114.451 Base-Backbone interact. energy: 5.922 local terms energy: -115.963875 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 4.367 (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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -412.906590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.906590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.624672 (E_RNA) where: Base-Base interactions energy: -296.241 where: short stacking energy: -106.742 Base-Backbone interact. energy: -0.886 local terms energy: -119.496757 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -346.130625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.130625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.524492 (E_RNA) where: Base-Base interactions energy: -266.521 where: short stacking energy: -100.495 Base-Backbone interact. energy: 2.109 local terms energy: -92.112367 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 10.394 (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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -592.898782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.898782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382396 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.001 local terms energy: -162.932009 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -523.566258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.566258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.533714 (E_RNA) where: Base-Base interactions energy: -387.683 where: short stacking energy: -145.366 Base-Backbone interact. energy: 1.698 local terms energy: -143.548505 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -531.503146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.503146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.430112 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -140.686 Base-Backbone interact. energy: -0.114 local terms energy: -138.771417 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -502.615200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.615200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.388012 (E_RNA) where: Base-Base interactions energy: -363.331 where: short stacking energy: -127.379 Base-Backbone interact. energy: 0.923 local terms energy: -141.979776 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -497.806689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.806689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.255806 (E_RNA) where: Base-Base interactions energy: -371.051 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.664 local terms energy: -132.540661 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -470.296436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.296436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.456863 (E_RNA) where: Base-Base interactions energy: -337.860 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.191 local terms energy: -137.405296 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -451.647967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.647967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.462036 (E_RNA) where: Base-Base interactions energy: -335.198 where: short stacking energy: -124.257 Base-Backbone interact. energy: 0.132 local terms energy: -127.860319 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -488.313833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.313833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.923863 (E_RNA) where: Base-Base interactions energy: -347.461 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.366 local terms energy: -145.096565 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -402.826062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.826062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.869788 (E_RNA) where: Base-Base interactions energy: -289.593 where: short stacking energy: -104.290 Base-Backbone interact. energy: -0.390 local terms energy: -122.174551 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 9.044 (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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -343.577631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.577631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.931207 (E_RNA) where: Base-Base interactions energy: -249.023 where: short stacking energy: -84.231 Base-Backbone interact. energy: 2.287 local terms energy: -112.195036 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -18.003 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: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -600.833766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.833766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.944316 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.001 local terms energy: -164.412152 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -510.164369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797869 (E_RNA) where: Base-Base interactions energy: -379.580 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.401 local terms energy: -136.817127 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -546.338897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.338897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522664 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.069 local terms energy: -143.433939 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -512.052871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.052871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.586735 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.075 local terms energy: -142.053992 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 1.534 (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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -497.631279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.061190 (E_RNA) where: Base-Base interactions energy: -361.951 where: short stacking energy: -134.319 Base-Backbone interact. energy: -0.993 local terms energy: -140.116630 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 5.430 (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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -470.843837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.843837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.647736 (E_RNA) where: Base-Base interactions energy: -341.257 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.239 local terms energy: -140.151754 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -514.515995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.515995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.915149 (E_RNA) where: Base-Base interactions energy: -377.247 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.857 local terms energy: -137.810861 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -452.781537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.781537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.615632 (E_RNA) where: Base-Base interactions energy: -336.330 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.345 local terms energy: -125.044590 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -426.090355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.090355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.050346 (E_RNA) where: Base-Base interactions energy: -317.025 where: short stacking energy: -114.625 Base-Backbone interact. energy: 0.468 local terms energy: -114.493179 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -346.777923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.777923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.126881 (E_RNA) where: Base-Base interactions energy: -256.944 where: short stacking energy: -94.872 Base-Backbone interact. energy: 4.604 local terms energy: -109.787209 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 15.349 (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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -595.703427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.703427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.968426 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.001 local terms energy: -169.500332 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -560.322569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916583 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.058 local terms energy: -145.541230 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -503.794443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.794443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.277949 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -142.401 Base-Backbone interact. energy: 1.756 local terms energy: -139.846433 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 6.484 (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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -503.132045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.132045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.834721 (E_RNA) where: Base-Base interactions energy: -361.713 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.251 local terms energy: -143.870880 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -493.384936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.384936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.013003 (E_RNA) where: Base-Base interactions energy: -361.989 where: short stacking energy: -129.168 Base-Backbone interact. energy: -0.575 local terms energy: -133.448356 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 2.628 (S_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: 29 Temperature: 1.150000 Total energy: -533.947368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.947368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.345272 (E_RNA) where: Base-Base interactions energy: -400.360 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.942 local terms energy: -136.042784 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -470.853667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.853667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.044470 (E_RNA) where: Base-Base interactions energy: -341.809 where: short stacking energy: -133.783 Base-Backbone interact. energy: 4.049 local terms energy: -137.284461 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -463.290138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.290138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.851143 (E_RNA) where: Base-Base interactions energy: -339.393 where: short stacking energy: -125.530 Base-Backbone interact. energy: 1.321 local terms energy: -131.705835 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -419.274043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.274043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.461786 (E_RNA) where: Base-Base interactions energy: -294.106 where: short stacking energy: -94.396 Base-Backbone interact. energy: -0.227 local terms energy: -127.128326 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -368.991335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.991335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.285707 (E_RNA) where: Base-Base interactions energy: -292.741 where: short stacking energy: -95.687 Base-Backbone interact. energy: 2.117 local terms energy: -88.661347 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -589.642517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843310 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.013 local terms energy: -158.646457 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -563.960084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.960084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.141983 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.019 local terms energy: -151.077740 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -502.855921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.855921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.469836 (E_RNA) where: Base-Base interactions energy: -376.065 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.000 local terms energy: -134.405159 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -510.975322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.975322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.302662 (E_RNA) where: Base-Base interactions energy: -383.972 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.399 local terms energy: -130.346914 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -541.553740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.553740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283674 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -145.242 Base-Backbone interact. energy: -0.501 local terms energy: -150.806529 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -488.732355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.732355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.220576 (E_RNA) where: Base-Base interactions energy: -367.386 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.418 local terms energy: -123.417300 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -479.812644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.812644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.663937 (E_RNA) where: Base-Base interactions energy: -349.226 where: short stacking energy: -134.712 Base-Backbone interact. energy: -0.259 local terms energy: -136.178310 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 5.851 (S_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: 30 Temperature: 1.250000 Total energy: -440.157058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.157058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.197377 (E_RNA) where: Base-Base interactions energy: -331.716 where: short stacking energy: -125.647 Base-Backbone interact. energy: 0.822 local terms energy: -120.951459 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.648 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -409.048450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.048450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.603570 (E_RNA) where: Base-Base interactions energy: -301.046 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.984 local terms energy: -111.663080 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -366.501849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.501849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.023402 (E_RNA) where: Base-Base interactions energy: -276.174 where: short stacking energy: -99.673 Base-Backbone interact. energy: 8.768 local terms energy: -110.617130 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 11.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -594.843574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.843574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.073606 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.004 local terms energy: -160.573533 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -521.785737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.785737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.625951 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -148.628 Base-Backbone interact. energy: 1.313 local terms energy: -143.199093 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 6.840 (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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -567.724304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966511 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.074 local terms energy: -152.703768 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -540.635804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.538514 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -150.976 Base-Backbone interact. energy: 1.952 local terms energy: -149.941417 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -508.901672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.901672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.015016 (E_RNA) where: Base-Base interactions energy: -371.861 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.126 local terms energy: -140.758204 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -506.262893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.262893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.874997 (E_RNA) where: Base-Base interactions energy: -377.697 where: short stacking energy: -137.097 Base-Backbone interact. energy: 0.041 local terms energy: -132.219073 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 3.612 (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: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -470.963058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.963058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.624212 (E_RNA) where: Base-Base interactions energy: -345.715 where: short stacking energy: -125.447 Base-Backbone interact. energy: -0.097 local terms energy: -132.812118 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -461.186057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.186057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.559212 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -117.857 Base-Backbone interact. energy: -0.928 local terms energy: -130.457631 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 5.373 (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: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -398.259148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.259148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.822188 (E_RNA) where: Base-Base interactions energy: -290.216 where: short stacking energy: -99.534 Base-Backbone interact. energy: 2.115 local terms energy: -114.798005 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -319.665432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.665432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.835476 (E_RNA) where: Base-Base interactions energy: -239.973 where: short stacking energy: -90.807 Base-Backbone interact. energy: 0.665 local terms energy: -95.641607 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 15.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -595.775647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.775647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.059571 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.578 local terms energy: -169.346937 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -516.419460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.419460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.978127 (E_RNA) where: Base-Base interactions energy: -379.927 where: short stacking energy: -143.542 Base-Backbone interact. energy: -1.518 local terms energy: -143.532663 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -554.968847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413593 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.045 local terms energy: -147.608514 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -558.798358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.798358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066308 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.005 local terms energy: -145.941997 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -522.080593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.080593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.718841 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.683 local terms energy: -131.357884 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -500.417254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.417254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.460798 (E_RNA) where: Base-Base interactions energy: -372.121 where: short stacking energy: -141.437 Base-Backbone interact. energy: -0.519 local terms energy: -131.820481 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -461.521090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.521090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.366338 (E_RNA) where: Base-Base interactions energy: -337.344 where: short stacking energy: -132.750 Base-Backbone interact. energy: -1.116 local terms energy: -135.906860 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 12.845 (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: 32 Temperature: 1.250000 Total energy: -444.266105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.266105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.361122 (E_RNA) where: Base-Base interactions energy: -323.059 where: short stacking energy: -114.510 Base-Backbone interact. energy: 1.889 local terms energy: -133.191144 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 10.095 (S_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: 32 Temperature: 1.300000 Total energy: -410.377045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.377045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.714810 (E_RNA) where: Base-Base interactions energy: -298.523 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.972 local terms energy: -118.220439 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -327.512480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.512480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.610907 (E_RNA) where: Base-Base interactions energy: -230.721 where: short stacking energy: -74.925 Base-Backbone interact. energy: -1.256 local terms energy: -109.633798 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 14.098 (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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -594.366124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.366124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418864 (E_RNA) where: Base-Base interactions energy: -435.527 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.122 local terms energy: -158.769324 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -553.732888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.594875 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -155.966 Base-Backbone interact. energy: 0.609 local terms energy: -150.294678 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -514.871366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.871366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.710436 (E_RNA) where: Base-Base interactions energy: -381.198 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.194 local terms energy: -139.318410 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -560.548960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.548960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156363 (E_RNA) where: Base-Base interactions energy: -407.349 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.447 local terms energy: -153.360324 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -516.827344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.827344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.162643 (E_RNA) where: Base-Base interactions energy: -376.154 where: short stacking energy: -138.302 Base-Backbone interact. energy: 0.369 local terms energy: -141.377220 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -492.348484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.348484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.770877 (E_RNA) where: Base-Base interactions energy: -359.783 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.158 local terms energy: -135.829634 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -463.801920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.801920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.999511 (E_RNA) where: Base-Base interactions energy: -346.432 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.294 local terms energy: -122.272862 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 5.198 (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: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -459.986851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.986851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.942294 (E_RNA) where: Base-Base interactions energy: -341.976 where: short stacking energy: -125.377 Base-Backbone interact. energy: -0.069 local terms energy: -120.897811 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 2.955 (S_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: 33 Temperature: 1.300000 Total energy: -400.243776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.243776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.257380 (E_RNA) where: Base-Base interactions energy: -289.016 where: short stacking energy: -104.189 Base-Backbone interact. energy: 1.236 local terms energy: -117.476880 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -314.312597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.312597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.785965 (E_RNA) where: Base-Base interactions energy: -237.356 where: short stacking energy: -69.987 Base-Backbone interact. energy: 1.754 local terms energy: -91.183806 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 12.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -599.000846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.280878 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.001 local terms energy: -166.646169 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -568.800198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087759 (E_RNA) where: Base-Base interactions energy: -406.742 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.504 local terms energy: -161.842202 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -567.678060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.325347 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.003 local terms energy: -153.100001 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -499.069552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.069552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.234148 (E_RNA) where: Base-Base interactions energy: -376.415 where: short stacking energy: -133.152 Base-Backbone interact. energy: 0.038 local terms energy: -127.857190 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -493.366850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.366850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.887518 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -135.356 Base-Backbone interact. energy: 0.093 local terms energy: -132.027947 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -505.638131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.638131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.111581 (E_RNA) where: Base-Base interactions energy: -368.238 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.204 local terms energy: -139.768534 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -481.098516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.098516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.528834 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.291 local terms energy: -135.144618 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 12.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -460.415854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.415854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.393955 (E_RNA) where: Base-Base interactions energy: -331.926 where: short stacking energy: -125.753 Base-Backbone interact. energy: -0.434 local terms energy: -134.330569 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -387.598595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.598595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.742873 (E_RNA) where: Base-Base interactions energy: -279.575 where: short stacking energy: -93.934 Base-Backbone interact. energy: 0.075 local terms energy: -116.242803 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 8.144 (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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -343.985392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.985392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.872637 (E_RNA) where: Base-Base interactions energy: -261.311 where: short stacking energy: -91.602 Base-Backbone interact. energy: -0.010 local terms energy: -92.552152 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -594.753052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.753052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.013408 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.075 local terms energy: -157.645847 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -573.703650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.703650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.940639 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.011 local terms energy: -157.435580 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -551.552347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.552347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.892639 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.219 local terms energy: -154.489882 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -502.448739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.448739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.583968 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.286 local terms energy: -126.921352 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -487.310973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.310973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.552642 (E_RNA) where: Base-Base interactions energy: -353.290 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.424 local terms energy: -140.037914 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 6.242 (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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -494.966089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.966089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.216196 (E_RNA) where: Base-Base interactions energy: -372.164 where: short stacking energy: -132.291 Base-Backbone interact. energy: 0.045 local terms energy: -126.097396 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -506.524462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.524462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.046230 (E_RNA) where: Base-Base interactions energy: -389.530 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.237 local terms energy: -117.632553 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -454.884469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.884469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.855066 (E_RNA) where: Base-Base interactions energy: -351.203 where: short stacking energy: -125.750 Base-Backbone interact. energy: -0.646 local terms energy: -109.151189 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -382.458539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.458539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.064517 (E_RNA) where: Base-Base interactions energy: -285.830 where: short stacking energy: -100.367 Base-Backbone interact. energy: 2.489 local terms energy: -105.724206 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 6.606 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -432.569728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.569728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.225469 (E_RNA) where: Base-Base interactions energy: -320.566 where: short stacking energy: -115.497 Base-Backbone interact. energy: 5.107 local terms energy: -122.766641 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 5.656 (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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -585.313534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595096 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.124 local terms energy: -150.827868 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -565.753674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.753674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797675 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.008 local terms energy: -141.893511 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -552.730654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141996 (E_RNA) where: Base-Base interactions energy: -406.105 where: short stacking energy: -154.654 Base-Backbone interact. energy: 0.583 local terms energy: -147.620369 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -482.928597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.928597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.025726 (E_RNA) where: Base-Base interactions energy: -365.807 where: short stacking energy: -133.864 Base-Backbone interact. energy: 5.627 local terms energy: -125.845607 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -500.887086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.887086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.028659 (E_RNA) where: Base-Base interactions energy: -363.525 where: short stacking energy: -130.759 Base-Backbone interact. energy: -2.237 local terms energy: -138.387497 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -478.513639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.513639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.787918 (E_RNA) where: Base-Base interactions energy: -360.455 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.612 local terms energy: -123.721681 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -511.339224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.339224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.745489 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -144.875 Base-Backbone interact. energy: 5.597 local terms energy: -141.706814 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -466.445302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.445302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.777271 (E_RNA) where: Base-Base interactions energy: -345.021 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.244 local terms energy: -125.831952 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -437.531221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.531221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.635794 (E_RNA) where: Base-Base interactions energy: -335.446 where: short stacking energy: -116.736 Base-Backbone interact. energy: 2.212 local terms energy: -107.401871 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 3.105 (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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -385.568381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.052210 (E_RNA) where: Base-Base interactions energy: -278.983 where: short stacking energy: -105.053 Base-Backbone interact. energy: -1.509 local terms energy: -116.560455 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 11.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -600.769072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.769072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.862579 (E_RNA) where: Base-Base interactions energy: -430.410 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.331 local terms energy: -170.121562 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -558.895404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.895404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198849 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -146.127 Base-Backbone interact. energy: 2.271 local terms energy: -156.736521 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -570.897976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.897976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070455 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.005 local terms energy: -143.837775 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -506.420666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.420666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.348291 (E_RNA) where: Base-Base interactions energy: -375.638 where: short stacking energy: -145.674 Base-Backbone interact. energy: -1.198 local terms energy: -133.512360 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 3.928 (S_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: 37 Temperature: 1.100000 Total energy: -479.655075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.655075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.540417 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.865 local terms energy: -125.764943 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 1.885 (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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -518.743775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.743775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.413554 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -139.408 Base-Backbone interact. energy: 1.126 local terms energy: -137.645700 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -458.710365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.710365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.896546 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -121.979 Base-Backbone interact. energy: 1.124 local terms energy: -125.323347 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -436.069387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.069387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.781466 (E_RNA) where: Base-Base interactions energy: -333.404 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.311 local terms energy: -105.065803 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 2.712 (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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -453.600140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.600140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.416329 (E_RNA) where: Base-Base interactions energy: -340.450 where: short stacking energy: -129.416 Base-Backbone interact. energy: -0.077 local terms energy: -118.364839 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -384.662482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.662482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.193344 (E_RNA) where: Base-Base interactions energy: -283.056 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.169 local terms energy: -109.968433 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 8.531 (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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -589.652480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107814 (E_RNA) where: Base-Base interactions energy: -432.740 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.002 local terms energy: -157.365711 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -562.710839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.710839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997951 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -157.458 Base-Backbone interact. energy: 1.009 local terms energy: -153.588120 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -575.083387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375278 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.498 local terms energy: -161.974933 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -513.167508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.167508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.111994 (E_RNA) where: Base-Base interactions energy: -379.499 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.450 local terms energy: -136.163488 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -521.827831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.827831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.052227 (E_RNA) where: Base-Base interactions energy: -395.091 where: short stacking energy: -151.831 Base-Backbone interact. energy: 1.374 local terms energy: -128.335088 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -480.728182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.728182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.421762 (E_RNA) where: Base-Base interactions energy: -341.208 where: short stacking energy: -119.480 Base-Backbone interact. energy: -1.220 local terms energy: -139.994310 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -454.094924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.094924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.604543 (E_RNA) where: Base-Base interactions energy: -332.245 where: short stacking energy: -119.859 Base-Backbone interact. energy: 1.212 local terms energy: -130.571815 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -462.060201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.060201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.115857 (E_RNA) where: Base-Base interactions energy: -342.239 where: short stacking energy: -114.716 Base-Backbone interact. energy: 0.190 local terms energy: -123.067297 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -532.865804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.865804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.384972 (E_RNA) where: Base-Base interactions energy: -394.440 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.012 local terms energy: -138.932545 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -386.831493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.831493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.772731 (E_RNA) where: Base-Base interactions energy: -300.513 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.768 local terms energy: -93.491549 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -591.910291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.910291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116255 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.041 local terms energy: -162.249189 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -580.737523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.248342 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.031 local terms energy: -159.015470 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -560.053990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.053990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.215119 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.222 local terms energy: -145.681022 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -542.691747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.621370 (E_RNA) where: Base-Base interactions energy: -391.183 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.169 local terms energy: -152.269291 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -512.895647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.895647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.647439 (E_RNA) where: Base-Base interactions energy: -379.631 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.484 local terms energy: -136.686017 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -455.597762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.597762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.623215 (E_RNA) where: Base-Base interactions energy: -329.000 where: short stacking energy: -119.203 Base-Backbone interact. energy: -0.029 local terms energy: -131.594640 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 5.025 (S_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: 39 Temperature: 1.200000 Total energy: -473.144780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.144780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.229392 (E_RNA) where: Base-Base interactions energy: -347.216 where: short stacking energy: -130.498 Base-Backbone interact. energy: -0.296 local terms energy: -128.717141 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -548.022648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.435669 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -157.752 Base-Backbone interact. energy: 0.356 local terms energy: -140.889705 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -446.275907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.275907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.794400 (E_RNA) where: Base-Base interactions energy: -341.506 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.265 local terms energy: -109.023119 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 4.518 (S_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: -394.641080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.641080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.963818 (E_RNA) where: Base-Base interactions energy: -291.779 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.979 local terms energy: -111.205872 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -588.734107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.734107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922331 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.011 local terms energy: -167.371583 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -586.568438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.753465 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.002 local terms energy: -156.665269 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -551.481833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.481833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788958 (E_RNA) where: Base-Base interactions energy: -399.175 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.599 local terms energy: -152.014760 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -542.427229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.427229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.089735 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.828 local terms energy: -142.025674 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -538.466270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.466270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635109 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -147.100 Base-Backbone interact. energy: 0.650 local terms energy: -138.176430 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -462.752340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.752340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.935761 (E_RNA) where: Base-Base interactions energy: -344.506 where: short stacking energy: -121.125 Base-Backbone interact. energy: -0.082 local terms energy: -123.347679 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -558.166420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455015 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.001 local terms energy: -149.994757 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -451.134595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.134595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.032528 (E_RNA) where: Base-Base interactions energy: -342.630 where: short stacking energy: -122.516 Base-Backbone interact. energy: 2.387 local terms energy: -117.790119 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 6.898 (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: 40 Temperature: 1.300000 Total energy: -421.283425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.283425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.792580 (E_RNA) where: Base-Base interactions energy: -327.746 where: short stacking energy: -120.413 Base-Backbone interact. energy: 2.974 local terms energy: -104.020824 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 7.509 (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: 40 Temperature: 1.350000 Total energy: -402.558151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.558151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.253065 (E_RNA) where: Base-Base interactions energy: -289.378 where: short stacking energy: -102.333 Base-Backbone interact. energy: 2.372 local terms energy: -118.247218 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -597.532135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878860 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.042 local terms energy: -164.898020 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -585.120364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.120364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.509772 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.000 local terms energy: -164.632070 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -554.318810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.809853 (E_RNA) where: Base-Base interactions energy: -396.906 where: short stacking energy: -139.568 Base-Backbone interact. energy: 0.566 local terms energy: -158.469696 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -532.970014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.970014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033499 (E_RNA) where: Base-Base interactions energy: -398.025 where: short stacking energy: -146.996 Base-Backbone interact. energy: -0.341 local terms energy: -137.897431 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -546.133303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.133303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846369 (E_RNA) where: Base-Base interactions energy: -406.595 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.559 local terms energy: -139.692911 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -557.855550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.081015 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.000 local terms energy: -145.332616 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -471.699170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.699170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.557639 (E_RNA) where: Base-Base interactions energy: -338.385 where: short stacking energy: -122.441 Base-Backbone interact. energy: -0.147 local terms energy: -136.025336 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -451.831308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.831308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.677176 (E_RNA) where: Base-Base interactions energy: -325.985 where: short stacking energy: -123.788 Base-Backbone interact. energy: -2.100 local terms energy: -129.592152 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -434.533235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.533235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.342525 (E_RNA) where: Base-Base interactions energy: -323.787 where: short stacking energy: -126.906 Base-Backbone interact. energy: 0.614 local terms energy: -116.170058 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 4.809 (S_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: -402.011450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.011450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.899818 (E_RNA) where: Base-Base interactions energy: -314.136 where: short stacking energy: -110.612 Base-Backbone interact. energy: 1.630 local terms energy: -96.393679 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -591.229803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.229803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.684495 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.000 local terms energy: -158.582098 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -589.898559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.898559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340063 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.003 local terms energy: -160.478324 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -545.027663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.027663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.096817 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.379 local terms energy: -145.215936 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -541.842206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.842206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.125611 (E_RNA) where: Base-Base interactions energy: -404.316 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.466 local terms energy: -137.343958 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -568.672086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.672086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.770514 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.165 local terms energy: -148.974768 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -535.562838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.562838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.057013 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.703 local terms energy: -133.590538 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -481.671082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.671082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.006619 (E_RNA) where: Base-Base interactions energy: -357.568 where: short stacking energy: -123.337 Base-Backbone interact. energy: 0.090 local terms energy: -127.528042 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -455.916088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.916088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.067860 (E_RNA) where: Base-Base interactions energy: -334.244 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.500 local terms energy: -123.324142 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -437.449118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.449118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.645711 (E_RNA) where: Base-Base interactions energy: -330.179 where: short stacking energy: -118.770 Base-Backbone interact. energy: -0.819 local terms energy: -109.647947 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -421.936088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.936088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.210460 (E_RNA) where: Base-Base interactions energy: -317.707 where: short stacking energy: -113.615 Base-Backbone interact. energy: 1.730 local terms energy: -108.232887 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -595.434681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.058437 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.004 local terms energy: -164.488936 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -559.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.990866 (E_RNA) where: Base-Base interactions energy: -412.041 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.503 local terms energy: -147.843881 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -582.683612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.701603 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.240 local terms energy: -159.091565 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -569.663645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539180 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.043 local terms energy: -155.064086 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -536.065566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.065566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.630666 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -144.190 Base-Backbone interact. energy: 3.026 local terms energy: -147.818107 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -526.380095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.380095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.120971 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -147.052 Base-Backbone interact. energy: 0.736 local terms energy: -131.222410 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -478.476642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.476642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.073730 (E_RNA) where: Base-Base interactions energy: -340.631 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.013 local terms energy: -140.429474 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -433.238078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.238078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.478665 (E_RNA) where: Base-Base interactions energy: -314.185 where: short stacking energy: -117.615 Base-Backbone interact. energy: 1.114 local terms energy: -129.407138 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 9.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -447.456991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.456991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.076481 (E_RNA) where: Base-Base interactions energy: -318.678 where: short stacking energy: -120.907 Base-Backbone interact. energy: 0.071 local terms energy: -132.468618 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -426.699921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.699921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.962468 (E_RNA) where: Base-Base interactions energy: -318.136 where: short stacking energy: -113.819 Base-Backbone interact. energy: -1.369 local terms energy: -109.457150 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -592.320482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446542 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.044 local terms energy: -160.677918 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -566.802367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068441 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -148.794 Base-Backbone interact. energy: 0.233 local terms energy: -159.477806 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -591.550346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.550346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811368 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.003 local terms energy: -166.550247 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -573.413071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960462 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.018 local terms energy: -157.058852 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -541.505132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.820476 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.006 local terms energy: -134.482251 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -530.538552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.538552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363773 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -151.897 Base-Backbone interact. energy: -1.837 local terms energy: -140.642429 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -474.509826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.509826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.314857 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -123.345 Base-Backbone interact. energy: 0.491 local terms energy: -136.138877 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -424.689622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.689622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.292544 (E_RNA) where: Base-Base interactions energy: -319.011 where: short stacking energy: -109.648 Base-Backbone interact. energy: 1.691 local terms energy: -111.971642 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -442.548948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.548948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.882156 (E_RNA) where: Base-Base interactions energy: -321.423 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.128 local terms energy: -126.330539 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -31.682 Dist. restrs. and SS energy: 5.333 (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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -429.519311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.519311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.089300 (E_RNA) where: Base-Base interactions energy: -314.678 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.164 local terms energy: -124.247876 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -602.589039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.589039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617258 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.009 local terms energy: -160.757640 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -585.351277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.351277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456643 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.417 local terms energy: -159.370029 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -567.990209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420390 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.139 local terms energy: -155.506468 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -574.112690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293691 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.004 local terms energy: -154.843093 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -536.987682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.987682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.629571 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -148.195 Base-Backbone interact. energy: 0.629 local terms energy: -137.782429 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -540.160663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.160663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.987776 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -152.851 Base-Backbone interact. energy: 1.084 local terms energy: -140.865636 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -457.946924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.946924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.336814 (E_RNA) where: Base-Base interactions energy: -330.753 where: short stacking energy: -115.639 Base-Backbone interact. energy: -0.052 local terms energy: -129.532345 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -424.325484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.325484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.824409 (E_RNA) where: Base-Base interactions energy: -328.785 where: short stacking energy: -120.023 Base-Backbone interact. energy: -0.832 local terms energy: -100.207506 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -426.538175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.538175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.783817 (E_RNA) where: Base-Base interactions energy: -321.347 where: short stacking energy: -108.951 Base-Backbone interact. energy: 4.519 local terms energy: -113.955882 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -416.824136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.824136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.721786 (E_RNA) where: Base-Base interactions energy: -308.196 where: short stacking energy: -110.055 Base-Backbone interact. energy: 5.350 local terms energy: -115.876258 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 1.898 (S_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: 46 Temperature: 0.900000 Total energy: -598.130600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.130600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.549572 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.003 local terms energy: -170.993941 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -580.108098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.343845 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.127 local terms energy: -161.538534 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -587.366481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819370 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.006 local terms energy: -163.578537 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -561.096774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.776539 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -154.265 Base-Backbone interact. energy: 0.177 local terms energy: -147.177011 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -538.030919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.030919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.833197 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -150.704 Base-Backbone interact. energy: 0.515 local terms energy: -146.050976 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -524.616817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.616817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.873612 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -149.637 Base-Backbone interact. energy: 0.879 local terms energy: -130.309803 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -483.689616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.689616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.021345 (E_RNA) where: Base-Base interactions energy: -357.302 where: short stacking energy: -123.490 Base-Backbone interact. energy: 0.858 local terms energy: -129.576992 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -422.749467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.749467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.832313 (E_RNA) where: Base-Base interactions energy: -310.954 where: short stacking energy: -111.264 Base-Backbone interact. energy: 1.493 local terms energy: -118.370941 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 5.083 (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: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -449.869157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.869157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.762559 (E_RNA) where: Base-Base interactions energy: -330.405 where: short stacking energy: -114.426 Base-Backbone interact. energy: -0.592 local terms energy: -122.765514 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 3.893 (S_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: -409.352780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.352780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.334837 (E_RNA) where: Base-Base interactions energy: -307.030 where: short stacking energy: -111.559 Base-Backbone interact. energy: 1.457 local terms energy: -106.762149 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -590.094242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332914 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.002 local terms energy: -160.288995 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -596.456164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663033 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -169.434896 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -584.385947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.385947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.489738 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.002 local terms energy: -164.451296 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -545.902181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.902181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.319176 (E_RNA) where: Base-Base interactions energy: -387.353 where: short stacking energy: -136.928 Base-Backbone interact. energy: -0.079 local terms energy: -158.887034 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -548.187574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.489258 (E_RNA) where: Base-Base interactions energy: -398.462 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.291 local terms energy: -153.053436 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -528.257711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.257711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.071141 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -148.511 Base-Backbone interact. energy: 2.962 local terms energy: -143.796438 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -491.782132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.782132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.953055 (E_RNA) where: Base-Base interactions energy: -355.890 where: short stacking energy: -129.292 Base-Backbone interact. energy: 0.651 local terms energy: -140.714184 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -457.450262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.450262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.610500 (E_RNA) where: Base-Base interactions energy: -337.334 where: short stacking energy: -119.453 Base-Backbone interact. energy: 2.035 local terms energy: -126.311480 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -411.360034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.360034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.972771 (E_RNA) where: Base-Base interactions energy: -305.731 where: short stacking energy: -103.165 Base-Backbone interact. energy: -0.417 local terms energy: -110.824382 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 5.613 (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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -403.099729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.099729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.821188 (E_RNA) where: Base-Base interactions energy: -305.462 where: short stacking energy: -116.658 Base-Backbone interact. energy: 0.606 local terms energy: -103.965212 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 5.721 (S_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: 48 Temperature: 0.900000 Total energy: -589.280825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.280825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614926 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.051 local terms energy: -156.291738 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -591.429817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.429817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570466 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.002 local terms energy: -164.367907 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.141 (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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -585.072570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439593 (E_RNA) where: Base-Base interactions energy: -425.339 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.003 local terms energy: -160.097178 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -547.942080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318273 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.538 local terms energy: -143.596563 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -550.684444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.034029 (E_RNA) where: Base-Base interactions energy: -400.374 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.019 local terms energy: -150.640740 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -529.880294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.880294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.340278 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.667 local terms energy: -143.781972 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -486.350479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.350479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.303046 (E_RNA) where: Base-Base interactions energy: -359.656 where: short stacking energy: -121.605 Base-Backbone interact. energy: 0.584 local terms energy: -128.230645 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -450.617524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.617524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.798562 (E_RNA) where: Base-Base interactions energy: -335.272 where: short stacking energy: -125.244 Base-Backbone interact. energy: 0.697 local terms energy: -119.223390 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -426.305660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.305660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.678114 (E_RNA) where: Base-Base interactions energy: -323.739 where: short stacking energy: -115.539 Base-Backbone interact. energy: 2.593 local terms energy: -108.532786 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 3.372 (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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -392.995238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.995238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.170433 (E_RNA) where: Base-Base interactions energy: -295.291 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.940 local terms energy: -104.939348 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 8.175 (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: 49 Temperature: 0.900000 Total energy: -595.180715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.180715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464733 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.006 local terms energy: -168.243078 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -582.775466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265465 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.001 local terms energy: -160.464845 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -588.662373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043890 (E_RNA) where: Base-Base interactions energy: -416.165 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.217 local terms energy: -173.339412 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -547.581530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.581530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.790999 (E_RNA) where: Base-Base interactions energy: -396.282 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.771 local terms energy: -150.738033 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -536.561432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343139 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.624 local terms energy: -137.074406 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -486.985074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.985074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.814409 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -127.425 Base-Backbone interact. energy: -0.027 local terms energy: -129.231688 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 1.829 (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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -524.043016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.043016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.617322 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -144.537 Base-Backbone interact. energy: 0.880 local terms energy: -126.426640 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -444.779815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.779815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.407806 (E_RNA) where: Base-Base interactions energy: -330.602 where: short stacking energy: -124.565 Base-Backbone interact. energy: 3.619 local terms energy: -121.424817 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -396.967527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.967527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.641729 (E_RNA) where: Base-Base interactions energy: -301.008 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.980 local terms energy: -101.653505 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -397.822985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.822985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.343138 (E_RNA) where: Base-Base interactions energy: -292.410 where: short stacking energy: -100.648 Base-Backbone interact. energy: 2.469 local terms energy: -112.402357 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -595.726124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.726124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.840115 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.002 local terms energy: -159.852110 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -588.124108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.124108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199392 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.001 local terms energy: -162.673890 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -555.437294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.437294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.045672 (E_RNA) where: Base-Base interactions energy: -413.162 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.308 local terms energy: -142.590864 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.608 (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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -571.363394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457547 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -157.235 Base-Backbone interact. energy: 0.258 local terms energy: -163.183915 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -533.920958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.920958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.131682 (E_RNA) where: Base-Base interactions energy: -398.387 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.563 local terms energy: -135.181272 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -491.428988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.428988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.962668 (E_RNA) where: Base-Base interactions energy: -370.036 where: short stacking energy: -137.418 Base-Backbone interact. energy: 5.744 local terms energy: -127.670817 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -510.873220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.905151 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.035 local terms energy: -128.227413 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -461.908283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.908283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.843040 (E_RNA) where: Base-Base interactions energy: -337.292 where: short stacking energy: -118.984 Base-Backbone interact. energy: 1.855 local terms energy: -129.405715 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 2.935 (S_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: 50 Temperature: 1.300000 Total energy: -413.693625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.693625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.818983 (E_RNA) where: Base-Base interactions energy: -302.471 where: short stacking energy: -108.455 Base-Backbone interact. energy: 3.671 local terms energy: -123.019244 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 8.125 (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: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -410.678844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.678844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.301321 (E_RNA) where: Base-Base interactions energy: -313.213 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.729 local terms energy: -102.359228 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 5.622 (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: 51 Temperature: 0.900000 Total energy: -599.970209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210336 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.001 local terms energy: -168.772387 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -586.018419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.018419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185158 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.000 local terms energy: -158.982366 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -558.168607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771919 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.318 local terms energy: -144.103683 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -584.158403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806833 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -165.306 Base-Backbone interact. energy: 0.699 local terms energy: -160.800053 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -525.959629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.959629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.237857 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -144.738 Base-Backbone interact. energy: 4.092 local terms energy: -130.025687 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -530.944759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.944759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205059 (E_RNA) where: Base-Base interactions energy: -392.201 where: short stacking energy: -145.991 Base-Backbone interact. energy: 0.034 local terms energy: -139.038096 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -476.192762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.192762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.131282 (E_RNA) where: Base-Base interactions energy: -357.808 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.055 local terms energy: -122.267741 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -460.821646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.821646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.461266 (E_RNA) where: Base-Base interactions energy: -339.282 where: short stacking energy: -124.008 Base-Backbone interact. energy: 0.622 local terms energy: -128.800741 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -411.102549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.102549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.536669 (E_RNA) where: Base-Base interactions energy: -305.858 where: short stacking energy: -114.873 Base-Backbone interact. energy: 1.252 local terms energy: -109.930496 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 3.434 (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: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -422.953635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.953635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.150035 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -119.521 Base-Backbone interact. energy: 0.341 local terms energy: -96.945077 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -601.365994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.365994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.549597 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.000 local terms energy: -171.510144 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -594.803578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.803578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952290 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.000 local terms energy: -169.311724 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -577.097421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.097421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.207605 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.325 local terms energy: -154.534834 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -560.744316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.744316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924235 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.586 local terms energy: -149.917507 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -532.112916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.112916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.121147 (E_RNA) where: Base-Base interactions energy: -392.850 where: short stacking energy: -147.661 Base-Backbone interact. energy: 3.532 local terms energy: -143.913008 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -533.604682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.604682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493404 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -148.454 Base-Backbone interact. energy: 1.201 local terms energy: -140.608304 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -496.331151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.331151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.437261 (E_RNA) where: Base-Base interactions energy: -353.442 where: short stacking energy: -126.655 Base-Backbone interact. energy: -0.095 local terms energy: -143.900284 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -437.431496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.431496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.279192 (E_RNA) where: Base-Base interactions energy: -322.268 where: short stacking energy: -113.720 Base-Backbone interact. energy: 1.799 local terms energy: -120.809980 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 3.848 (S_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: 52 Temperature: 1.300000 Total energy: -404.340944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.340944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.179447 (E_RNA) where: Base-Base interactions energy: -312.292 where: short stacking energy: -114.890 Base-Backbone interact. energy: 0.283 local terms energy: -100.170416 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -417.420762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.420762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.437063 (E_RNA) where: Base-Base interactions energy: -327.116 where: short stacking energy: -113.987 Base-Backbone interact. energy: 4.740 local terms energy: -98.061212 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -595.248159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.656997 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.001 local terms energy: -164.486452 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -582.657694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.266618 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.002 local terms energy: -160.206879 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -586.651673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.017379 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.157 local terms energy: -161.044707 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -558.926735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.926735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778045 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.629 local terms energy: -153.562759 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -540.218111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.218111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.572407 (E_RNA) where: Base-Base interactions energy: -394.692 where: short stacking energy: -148.083 Base-Backbone interact. energy: 0.216 local terms energy: -146.096622 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -536.015320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.015320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.529684 (E_RNA) where: Base-Base interactions energy: -398.360 where: short stacking energy: -152.720 Base-Backbone interact. energy: 5.204 local terms energy: -143.374240 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -479.096359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.096359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.583740 (E_RNA) where: Base-Base interactions energy: -358.929 where: short stacking energy: -130.123 Base-Backbone interact. energy: 0.638 local terms energy: -122.292745 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -451.971889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.971889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.173598 (E_RNA) where: Base-Base interactions energy: -337.251 where: short stacking energy: -125.091 Base-Backbone interact. energy: 4.868 local terms energy: -121.790776 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -389.405745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.405745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.135327 (E_RNA) where: Base-Base interactions energy: -284.873 where: short stacking energy: -102.524 Base-Backbone interact. energy: 1.212 local terms energy: -111.474286 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 5.730 (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: 53 Temperature: 1.350000 Total energy: -402.784660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.784660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.043240 (E_RNA) where: Base-Base interactions energy: -305.726 where: short stacking energy: -107.274 Base-Backbone interact. energy: -2.312 local terms energy: -102.005286 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -598.688971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.688971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842468 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.617 local terms energy: -167.067221 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -585.675288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893314 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.003 local terms energy: -161.651073 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -560.856797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.856797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.930896 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.294 local terms energy: -154.234763 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -574.166392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402191 (E_RNA) where: Base-Base interactions energy: -417.956 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.004 local terms energy: -156.442563 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -541.953289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.953289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101363 (E_RNA) where: Base-Base interactions energy: -391.513 where: short stacking energy: -148.482 Base-Backbone interact. energy: 4.777 local terms energy: -156.365286 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -564.107300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574348 (E_RNA) where: Base-Base interactions energy: -419.781 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.002 local terms energy: -144.792175 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -484.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.043500 (E_RNA) where: Base-Base interactions energy: -354.361 where: short stacking energy: -128.431 Base-Backbone interact. energy: 1.778 local terms energy: -138.459856 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -429.903065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.903065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.250944 (E_RNA) where: Base-Base interactions energy: -320.020 where: short stacking energy: -125.853 Base-Backbone interact. energy: 2.716 local terms energy: -119.946197 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 7.348 (S_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: 54 Temperature: 1.300000 Total energy: -413.699089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.699089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.328739 (E_RNA) where: Base-Base interactions energy: -320.717 where: short stacking energy: -105.455 Base-Backbone interact. energy: 0.485 local terms energy: -96.096518 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -342.301670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.301670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.976427 (E_RNA) where: Base-Base interactions energy: -250.942 where: short stacking energy: -90.970 Base-Backbone interact. energy: -1.206 local terms energy: -103.828733 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -25.963 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -595.270088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519768 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.042 local terms energy: -159.678644 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -583.272786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.272786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489649 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.000 local terms energy: -165.605415 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -559.184214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.184214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.764841 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.311 local terms energy: -155.182065 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -575.459525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673536 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.042 local terms energy: -146.360669 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -547.244508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.244508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.758441 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -151.090 Base-Backbone interact. energy: -0.718 local terms energy: -148.430276 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -563.454259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847249 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -156.163 Base-Backbone interact. energy: 0.456 local terms energy: -155.925616 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -488.016691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.016691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.950188 (E_RNA) where: Base-Base interactions energy: -348.571 where: short stacking energy: -124.150 Base-Backbone interact. energy: 0.050 local terms energy: -143.429972 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 3.933 (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: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -434.141550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.141550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.368768 (E_RNA) where: Base-Base interactions energy: -325.429 where: short stacking energy: -119.515 Base-Backbone interact. energy: 8.048 local terms energy: -123.986975 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 7.227 (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: 55 Temperature: 1.300000 Total energy: -395.959941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.959941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.729774 (E_RNA) where: Base-Base interactions energy: -283.820 where: short stacking energy: -99.471 Base-Backbone interact. energy: 0.454 local terms energy: -116.363313 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -394.172237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.172237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.000922 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -105.199 Base-Backbone interact. energy: 11.274 local terms energy: -112.390880 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 3.829 (S_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: 56 Temperature: 0.900000 Total energy: -594.882737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.882737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.078299 (E_RNA) where: Base-Base interactions energy: -432.931 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.024 local terms energy: -162.123567 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -585.228856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.607144 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.013 local terms energy: -157.174607 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -582.888100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.888100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026912 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.595 local terms energy: -163.017325 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -558.112170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.112170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.652154 (E_RNA) where: Base-Base interactions energy: -414.805 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.164 local terms energy: -143.832623 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -563.186983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.186983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.426599 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.217 local terms energy: -150.676242 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -537.069767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.069767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.883626 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -148.107 Base-Backbone interact. energy: 3.569 local terms energy: -144.858598 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -481.952320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.952320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.355024 (E_RNA) where: Base-Base interactions energy: -358.729 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.352 local terms energy: -124.273620 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -427.411264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.411264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.818746 (E_RNA) where: Base-Base interactions energy: -320.053 where: short stacking energy: -114.054 Base-Backbone interact. energy: 0.745 local terms energy: -111.511496 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -416.762111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.762111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.697666 (E_RNA) where: Base-Base interactions energy: -308.261 where: short stacking energy: -110.006 Base-Backbone interact. energy: 0.634 local terms energy: -121.071386 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 11.936 (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: 56 Temperature: 1.350000 Total energy: -384.912111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.912111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.965069 (E_RNA) where: Base-Base interactions energy: -274.400 where: short stacking energy: -105.943 Base-Backbone interact. energy: 0.893 local terms energy: -119.458012 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 8.053 (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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -596.881359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140826 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.004 local terms energy: -160.903752 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -589.740321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.740321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087244 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.001 local terms energy: -163.727465 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -584.921135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.921135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.091647 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.042 local terms energy: -157.176200 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -571.132466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.132466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367988 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -160.312 Base-Backbone interact. energy: 1.226 local terms energy: -151.900196 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -558.545978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.545978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841664 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.608 local terms energy: -149.482742 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -497.098824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.098824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.059175 (E_RNA) where: Base-Base interactions energy: -343.328 where: short stacking energy: -125.785 Base-Backbone interact. energy: -1.128 local terms energy: -154.602859 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -531.365595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.365595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.738652 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -142.847 Base-Backbone interact. energy: 1.029 local terms energy: -152.539593 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -456.619530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.619530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.927998 (E_RNA) where: Base-Base interactions energy: -346.644 where: short stacking energy: -123.188 Base-Backbone interact. energy: 5.290 local terms energy: -117.573534 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -415.632058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.632058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.021504 (E_RNA) where: Base-Base interactions energy: -303.601 where: short stacking energy: -102.695 Base-Backbone interact. energy: 1.099 local terms energy: -117.519597 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -385.079287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.079287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.121965 (E_RNA) where: Base-Base interactions energy: -281.752 where: short stacking energy: -93.717 Base-Backbone interact. energy: 2.534 local terms energy: -112.440904 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -597.388626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663484 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.000 local terms energy: -162.877317 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -589.780141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996603 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.030 local terms energy: -165.389058 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -581.322050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630059 (E_RNA) where: Base-Base interactions energy: -427.142 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.000 local terms energy: -154.487636 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -570.999089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265549 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.005 local terms energy: -153.748479 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -566.194292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.326418 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.090 local terms energy: -156.833989 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -494.359509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.359509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.169168 (E_RNA) where: Base-Base interactions energy: -361.828 where: short stacking energy: -129.947 Base-Backbone interact. energy: -0.590 local terms energy: -135.750454 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -533.674251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.674251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.093242 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -147.930 Base-Backbone interact. energy: 1.232 local terms energy: -132.261774 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -455.400672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.400672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.769787 (E_RNA) where: Base-Base interactions energy: -347.727 where: short stacking energy: -127.566 Base-Backbone interact. energy: 1.069 local terms energy: -111.112226 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -407.484434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.484434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.595174 (E_RNA) where: Base-Base interactions energy: -300.003 where: short stacking energy: -102.494 Base-Backbone interact. energy: 1.062 local terms energy: -121.653383 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 13.111 (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: 58 Temperature: 1.350000 Total energy: -336.556805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.556805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.878704 (E_RNA) where: Base-Base interactions energy: -241.138 where: short stacking energy: -82.287 Base-Backbone interact. energy: -0.092 local terms energy: -104.648159 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -596.476481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852147 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.001 local terms energy: -160.938904 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -590.894000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101212 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.125 local terms energy: -164.632014 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -582.088592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568908 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.123 local terms energy: -160.219308 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -573.648802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.648802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279278 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.123 local terms energy: -153.878148 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -569.510398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929315 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.159 local terms energy: -156.026533 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -533.374057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.374057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.147069 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -145.050 Base-Backbone interact. energy: 0.370 local terms energy: -139.624520 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -476.932101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.932101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.595500 (E_RNA) where: Base-Base interactions energy: -353.099 where: short stacking energy: -128.916 Base-Backbone interact. energy: 4.062 local terms energy: -131.558665 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -451.020553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.020553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.640523 (E_RNA) where: Base-Base interactions energy: -340.618 where: short stacking energy: -121.094 Base-Backbone interact. energy: 1.618 local terms energy: -113.640373 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -413.898874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.898874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.964757 (E_RNA) where: Base-Base interactions energy: -303.331 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.289 local terms energy: -116.344436 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 6.066 (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: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -362.076733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.076733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.377151 (E_RNA) where: Base-Base interactions energy: -267.185 where: short stacking energy: -97.989 Base-Backbone interact. energy: 0.811 local terms energy: -105.003289 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 9.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -598.267924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.267924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639064 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.008 local terms energy: -166.788766 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -587.697848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939186 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.448753 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -585.382714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472641 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.157 local terms energy: -155.873431 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -574.502066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.502066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.045908 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.003 local terms energy: -158.988103 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -559.369400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.369400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681774 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.073 local terms energy: -148.819358 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -541.913861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.913861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.160526 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -152.227 Base-Backbone interact. energy: 3.116 local terms energy: -134.956228 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -476.689906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.689906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.345983 (E_RNA) where: Base-Base interactions energy: -349.511 where: short stacking energy: -124.894 Base-Backbone interact. energy: 0.611 local terms energy: -129.445737 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -458.729794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.729794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.698602 (E_RNA) where: Base-Base interactions energy: -343.763 where: short stacking energy: -123.447 Base-Backbone interact. energy: 0.571 local terms energy: -116.506783 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -412.219132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.219132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.699960 (E_RNA) where: Base-Base interactions energy: -297.256 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.636 local terms energy: -117.807569 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -374.460914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.455706 (E_RNA) where: Base-Base interactions energy: -280.998 where: short stacking energy: -112.090 Base-Backbone interact. energy: 1.901 local terms energy: -101.359147 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -603.715640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.715640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840370 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.001 local terms energy: -165.384944 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -580.329183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.329183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790275 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.280 local terms energy: -162.477696 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -571.760113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972396 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.047 local terms energy: -157.415921 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -570.853742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181875 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.043 local terms energy: -157.228659 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -563.894738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.894738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539179 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.044 local terms energy: -145.554849 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -526.400458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.400458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.260588 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -147.746 Base-Backbone interact. energy: -1.206 local terms energy: -138.171960 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -467.013989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.013989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.792254 (E_RNA) where: Base-Base interactions energy: -337.966 where: short stacking energy: -121.109 Base-Backbone interact. energy: 3.416 local terms energy: -134.242000 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -476.853954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.853954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.344293 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.098 local terms energy: -117.663372 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -419.877940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.877940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.343367 (E_RNA) where: Base-Base interactions energy: -298.481 where: short stacking energy: -107.059 Base-Backbone interact. energy: -0.382 local terms energy: -127.480511 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -360.050175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.050175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.740380 (E_RNA) where: Base-Base interactions energy: -265.332 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.747 local terms energy: -100.875301 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -589.239922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.239922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442109 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.000 local terms energy: -158.969539 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -597.573965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978287 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.294 local terms energy: -166.077674 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -570.872225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.872225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.044168 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.003 local terms energy: -149.907611 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -567.908261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.908261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304060 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.003 local terms energy: -148.536026 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -570.100662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.991674 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.000 local terms energy: -162.670374 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -529.614685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.614685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.989469 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -135.647 Base-Backbone interact. energy: 0.474 local terms energy: -145.312148 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -499.064378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.064378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.435358 (E_RNA) where: Base-Base interactions energy: -361.525 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.807 local terms energy: -139.103263 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 2.371 (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: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -427.809042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.809042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.871771 (E_RNA) where: Base-Base interactions energy: -318.341 where: short stacking energy: -120.685 Base-Backbone interact. energy: 0.893 local terms energy: -116.423163 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -392.280089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.280089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.504602 (E_RNA) where: Base-Base interactions energy: -295.858 where: short stacking energy: -95.108 Base-Backbone interact. energy: -0.979 local terms energy: -97.668185 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -406.285810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.285810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.066645 (E_RNA) where: Base-Base interactions energy: -299.385 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.311 local terms energy: -109.370936 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 2.781 (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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -598.347261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.347261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597140 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.350050 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -587.143926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.143926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490418 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -169.318 Base-Backbone interact. energy: 0.270 local terms energy: -157.195192 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -589.604382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824995 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.048 local terms energy: -160.221385 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -570.594820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.594820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273396 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.248 local terms energy: -156.699679 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -567.929152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.279651 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.125 local terms energy: -150.861843 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -512.292400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.292400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.108351 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.077 local terms energy: -139.678436 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -525.375261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.375261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.917086 (E_RNA) where: Base-Base interactions energy: -392.457 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.796 local terms energy: -132.663732 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -405.630107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.630107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.070529 (E_RNA) where: Base-Base interactions energy: -296.310 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.150 local terms energy: -116.611167 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 7.440 (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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -432.300833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.300833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.404853 (E_RNA) where: Base-Base interactions energy: -315.535 where: short stacking energy: -113.973 Base-Backbone interact. energy: -0.745 local terms energy: -118.125579 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -399.003889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.003889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.609427 (E_RNA) where: Base-Base interactions energy: -303.263 where: short stacking energy: -102.308 Base-Backbone interact. energy: 1.261 local terms energy: -103.075971 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -595.457107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.581072 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.182 local terms energy: -162.198784 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -589.209380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415092 (E_RNA) where: Base-Base interactions energy: -419.867 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.000 local terms energy: -169.547142 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -582.132002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496031 (E_RNA) where: Base-Base interactions energy: -433.598 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.003 local terms energy: -148.894904 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -577.719133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591887 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.302 local terms energy: -159.427557 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -572.438679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.438679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.142228 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.125 local terms energy: -164.320128 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -498.190448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.190448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.365245 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -137.667 Base-Backbone interact. energy: 2.966 local terms energy: -132.088261 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -527.918477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.805124 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.466 local terms energy: -141.772019 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -417.211399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.211399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.715769 (E_RNA) where: Base-Base interactions energy: -303.776 where: short stacking energy: -110.286 Base-Backbone interact. energy: -0.417 local terms energy: -117.522435 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -415.222819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.222819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.013575 (E_RNA) where: Base-Base interactions energy: -313.934 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.470 local terms energy: -105.871873 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -413.868770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.868770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.215223 (E_RNA) where: Base-Base interactions energy: -310.777 where: short stacking energy: -120.186 Base-Backbone interact. energy: 2.752 local terms energy: -110.189945 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 4.346 (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: 65 Temperature: 0.900000 Total energy: -601.700179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.892616 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.002 local terms energy: -168.150092 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -598.572844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.572844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054646 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.001 local terms energy: -165.472510 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -584.022095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.022095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.252452 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.001 local terms energy: -169.157552 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -576.632183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.632183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.822944 (E_RNA) where: Base-Base interactions energy: -421.178 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.013 local terms energy: -155.632695 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -555.703484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.703484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825291 (E_RNA) where: Base-Base interactions energy: -410.604 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.423 local terms energy: -146.102569 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -540.874547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.874547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.736193 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.013 local terms energy: -140.243929 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -486.026851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.026851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.107676 (E_RNA) where: Base-Base interactions energy: -363.648 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.480 local terms energy: -123.979811 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -469.091973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.091973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.554858 (E_RNA) where: Base-Base interactions energy: -344.325 where: short stacking energy: -124.645 Base-Backbone interact. energy: -0.367 local terms energy: -125.862764 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -415.429540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.429540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.211964 (E_RNA) where: Base-Base interactions energy: -310.545 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.036 local terms energy: -111.630949 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -500.657826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.657826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.901216 (E_RNA) where: Base-Base interactions energy: -378.870 where: short stacking energy: -138.011 Base-Backbone interact. energy: 3.360 local terms energy: -126.391424 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -600.253759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437546 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.002 local terms energy: -172.993808 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -592.607414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.607414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991930 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.125 local terms energy: -165.541617 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -568.688348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.688348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.955722 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.003 local terms energy: -158.822021 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -570.283758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.283758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.563718 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.001 local terms energy: -149.604016 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -551.032913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.320337 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -150.921 Base-Backbone interact. energy: 0.135 local terms energy: -149.421622 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -560.695958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.695958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471252 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.544 local terms energy: -150.095598 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -497.643401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.643401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.313805 (E_RNA) where: Base-Base interactions energy: -370.704 where: short stacking energy: -138.547 Base-Backbone interact. energy: -1.343 local terms energy: -126.266885 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -11.382 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -490.545569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.960365 (E_RNA) where: Base-Base interactions energy: -358.397 where: short stacking energy: -142.371 Base-Backbone interact. energy: -0.400 local terms energy: -134.163271 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -514.240678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.240678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.898710 (E_RNA) where: Base-Base interactions energy: -376.035 where: short stacking energy: -139.148 Base-Backbone interact. energy: 0.091 local terms energy: -138.954213 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -399.560200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.560200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.977521 (E_RNA) where: Base-Base interactions energy: -299.499 where: short stacking energy: -107.915 Base-Backbone interact. energy: 2.479 local terms energy: -107.137598 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -591.493797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967316 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.002 local terms energy: -162.629140 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -588.728831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.728831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341874 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.002 local terms energy: -162.602512 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -589.692159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748945 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.002 local terms energy: -162.621068 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -547.152254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.603752 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.384 local terms energy: -142.859107 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -567.937611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211274 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.003 local terms energy: -150.046939 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -552.758370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.758370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148192 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.088 local terms energy: -144.388882 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -492.697514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.697514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.961862 (E_RNA) where: Base-Base interactions energy: -362.776 where: short stacking energy: -131.516 Base-Backbone interact. energy: -0.491 local terms energy: -131.695640 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -512.358633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.358633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.783361 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -136.382 Base-Backbone interact. energy: 2.307 local terms energy: -134.941071 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -492.136297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.136297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.700958 (E_RNA) where: Base-Base interactions energy: -362.553 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.363 local terms energy: -130.785558 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -382.104995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.216131 (E_RNA) where: Base-Base interactions energy: -288.996 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.132 local terms energy: -103.088014 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -8.061 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 10.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -593.006340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158824 (E_RNA) where: Base-Base interactions energy: -429.618 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.001 local terms energy: -163.539533 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -591.803389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.067128 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.000 local terms energy: -160.559899 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -587.404047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458503 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.002 local terms energy: -161.726740 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -541.280230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.280230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.901480 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -149.255 Base-Backbone interact. energy: 0.886 local terms energy: -141.979079 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 1.621 (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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -563.022086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.022086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104002 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.123 local terms energy: -142.142498 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -563.599242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.599242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175071 (E_RNA) where: Base-Base interactions energy: -406.288 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.002 local terms energy: -161.399607 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -538.483175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.483175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.773314 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -145.363 Base-Backbone interact. energy: -2.952 local terms energy: -132.924810 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -495.535417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.535417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.940384 (E_RNA) where: Base-Base interactions energy: -359.454 where: short stacking energy: -132.703 Base-Backbone interact. energy: -0.778 local terms energy: -136.708446 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -485.249122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.249122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.630370 (E_RNA) where: Base-Base interactions energy: -358.050 where: short stacking energy: -134.222 Base-Backbone interact. energy: 0.818 local terms energy: -129.397936 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -392.223791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.223791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.645655 (E_RNA) where: Base-Base interactions energy: -289.045 where: short stacking energy: -98.255 Base-Backbone interact. energy: 5.816 local terms energy: -116.417442 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -590.322019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728272 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.009 local terms energy: -165.037765 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -586.302277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.302277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667434 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.331 local terms energy: -156.868919 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -575.811031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051401 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.280 local terms energy: -150.743003 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -588.619759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.619759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868655 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.156 local terms energy: -166.750490 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -542.678093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.268135 (E_RNA) where: Base-Base interactions energy: -397.355 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.209 local terms energy: -145.703726 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -551.012828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.012828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.617468 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.002 local terms energy: -146.940986 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -532.972016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.972016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.492017 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.334 local terms energy: -131.770299 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -491.437963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.437963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.643053 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.445 local terms energy: -121.600999 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 4.205 (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: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -481.442016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.442016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.493789 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -137.030 Base-Backbone interact. energy: 0.986 local terms energy: -117.689765 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -397.215083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.215083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.333305 (E_RNA) where: Base-Base interactions energy: -278.344 where: short stacking energy: -98.094 Base-Backbone interact. energy: 0.904 local terms energy: -126.893562 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 7.118 (S_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: 70 Temperature: 0.900000 Total energy: -591.304035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.304035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536831 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.242 local terms energy: -159.115493 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -581.923197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.923197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066405 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.001 local terms energy: -150.784446 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -585.959645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.572588 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.001 local terms energy: -165.021450 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -574.439352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.439352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881455 (E_RNA) where: Base-Base interactions energy: -419.131 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.001 local terms energy: -155.748669 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -562.223318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.223318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.351709 (E_RNA) where: Base-Base interactions energy: -419.264 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.321 local terms energy: -145.559597 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -526.060555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.648389 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -140.944 Base-Backbone interact. energy: 0.312 local terms energy: -138.799141 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -526.941328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062376 (E_RNA) where: Base-Base interactions energy: -380.732 where: short stacking energy: -143.058 Base-Backbone interact. energy: 0.628 local terms energy: -147.957493 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -496.181835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.181835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.215672 (E_RNA) where: Base-Base interactions energy: -360.190 where: short stacking energy: -131.972 Base-Backbone interact. energy: -0.046 local terms energy: -136.979690 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -423.512514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.512514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.746492 (E_RNA) where: Base-Base interactions energy: -299.405 where: short stacking energy: -103.770 Base-Backbone interact. energy: -1.338 local terms energy: -129.003603 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -469.497146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.497146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.592613 (E_RNA) where: Base-Base interactions energy: -344.571 where: short stacking energy: -126.568 Base-Backbone interact. energy: -0.351 local terms energy: -125.670952 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -590.242546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.614944 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.243 local terms energy: -162.324861 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -583.129578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797614 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.308 local terms energy: -159.984010 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -574.531850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813053 (E_RNA) where: Base-Base interactions energy: -419.791 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.198 local terms energy: -155.462590 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -579.973234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.973234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.245569 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.001 local terms energy: -166.777299 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -569.155095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.155095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308504 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -154.896 Base-Backbone interact. energy: 0.499 local terms energy: -159.211284 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -530.784455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.784455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.321597 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.991 local terms energy: -139.033274 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -534.065583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.065583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.635341 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -149.354 Base-Backbone interact. energy: 0.611 local terms energy: -143.026578 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -425.308612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.308612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.064013 (E_RNA) where: Base-Base interactions energy: -322.508 where: short stacking energy: -112.487 Base-Backbone interact. energy: 0.256 local terms energy: -106.812211 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -494.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.947894 (E_RNA) where: Base-Base interactions energy: -361.328 where: short stacking energy: -134.050 Base-Backbone interact. energy: 2.043 local terms energy: -137.662011 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 2.065 (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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -472.566247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.566247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.040490 (E_RNA) where: Base-Base interactions energy: -357.701 where: short stacking energy: -125.756 Base-Backbone interact. energy: -0.867 local terms energy: -117.472480 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 3.474 (S_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: 72 Temperature: 0.900000 Total energy: -609.962609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.279771 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.045 local terms energy: -180.336798 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -585.209002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.209002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422084 (E_RNA) where: Base-Base interactions energy: -428.289 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.023 local terms energy: -157.110256 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -583.712392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.712392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841385 (E_RNA) where: Base-Base interactions energy: -428.527 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.000 local terms energy: -155.313739 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -566.292869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.292869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.597517 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.122 local terms energy: -147.165454 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -563.585080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.585080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.955839 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.575 local terms energy: -148.758444 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -525.235196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.726598 (E_RNA) where: Base-Base interactions energy: -390.232 where: short stacking energy: -146.669 Base-Backbone interact. energy: -1.915 local terms energy: -133.579294 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -522.792779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.792779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.820480 (E_RNA) where: Base-Base interactions energy: -377.927 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.200 local terms energy: -145.693099 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -437.414894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.414894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.614392 (E_RNA) where: Base-Base interactions energy: -317.577 where: short stacking energy: -107.657 Base-Backbone interact. energy: -0.306 local terms energy: -122.731313 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 3.199 (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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -497.120496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.120496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.842202 (E_RNA) where: Base-Base interactions energy: -377.733 where: short stacking energy: -145.316 Base-Backbone interact. energy: -1.006 local terms energy: -119.360815 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -464.270648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.270648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.331149 (E_RNA) where: Base-Base interactions energy: -338.608 where: short stacking energy: -119.285 Base-Backbone interact. energy: -0.464 local terms energy: -126.258634 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -592.027954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.027954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.331126 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.290 local terms energy: -161.643972 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -586.114948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.114948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381608 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.239 local terms energy: -156.099560 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -589.419207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776635 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.165 local terms energy: -166.168481 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -572.778766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.778766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095779 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.002 local terms energy: -153.289678 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -559.390398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.390398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.690314 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.043 local terms energy: -148.765258 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -530.473272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.838060 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.038 local terms energy: -130.497637 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -524.039537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.039537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.023921 (E_RNA) where: Base-Base interactions energy: -397.049 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.202 local terms energy: -127.772897 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -486.776970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.776970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.331639 (E_RNA) where: Base-Base interactions energy: -353.265 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.006 local terms energy: -136.060128 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -402.927179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.927179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.118675 (E_RNA) where: Base-Base interactions energy: -301.129 where: short stacking energy: -100.485 Base-Backbone interact. energy: 0.681 local terms energy: -105.670278 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 3.191 (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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -459.535973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.535973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.800122 (E_RNA) where: Base-Base interactions energy: -344.733 where: short stacking energy: -116.580 Base-Backbone interact. energy: 0.519 local terms energy: -116.586428 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -590.046359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531651 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.786280 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -587.821407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175428 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -164.021792 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -578.444692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.745190 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.001 local terms energy: -154.012871 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -578.079933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272160 (E_RNA) where: Base-Base interactions energy: -410.525 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.004 local terms energy: -167.799906 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -559.221746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.929118 (E_RNA) where: Base-Base interactions energy: -405.859 where: short stacking energy: -153.665 Base-Backbone interact. energy: 0.280 local terms energy: -155.168774 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -527.172842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.172842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.386268 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -146.968 Base-Backbone interact. energy: -1.537 local terms energy: -148.397465 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -525.239139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.239139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.024061 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -146.201 Base-Backbone interact. energy: 0.776 local terms energy: -127.668406 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -479.334357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.334357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.945598 (E_RNA) where: Base-Base interactions energy: -345.715 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.086 local terms energy: -135.144433 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 1.611 (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: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -479.676183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.676183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.683745 (E_RNA) where: Base-Base interactions energy: -359.304 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.532 local terms energy: -125.847609 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -399.783772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.783772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.347242 (E_RNA) where: Base-Base interactions energy: -296.642 where: short stacking energy: -113.974 Base-Backbone interact. energy: 2.441 local terms energy: -111.146950 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -592.271528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.271528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624430 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.043 local terms energy: -165.474530 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -581.257290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429057 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.006 local terms energy: -154.743271 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -586.176044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635899 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.003 local terms energy: -166.296658 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -578.830784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.830784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904259 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -168.138 Base-Backbone interact. energy: 0.826 local terms energy: -149.664968 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -559.585738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.001425 (E_RNA) where: Base-Base interactions energy: -409.140 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.001 local terms energy: -150.861088 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -524.233408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.233408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.801981 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -145.027 Base-Backbone interact. energy: 1.198 local terms energy: -132.798159 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -526.241485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.241485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.208189 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -141.440 Base-Backbone interact. energy: 0.808 local terms energy: -139.724306 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -505.564611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.564611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.500597 (E_RNA) where: Base-Base interactions energy: -369.148 where: short stacking energy: -135.125 Base-Backbone interact. energy: -1.304 local terms energy: -136.048745 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -478.148513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.148513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.531636 (E_RNA) where: Base-Base interactions energy: -359.412 where: short stacking energy: -132.531 Base-Backbone interact. energy: -0.215 local terms energy: -121.904545 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 3.383 (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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -396.647363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.647363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.788628 (E_RNA) where: Base-Base interactions energy: -305.597 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.435 local terms energy: -97.757225 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 7.141 (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: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -594.098589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.098589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210188 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.001 local terms energy: -158.236955 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -591.692225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906442 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.041 local terms energy: -163.656455 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -586.747474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.747474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995118 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.005 local terms energy: -154.822594 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -567.504773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.504773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.716682 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.001 local terms energy: -154.661071 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -562.255282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.255282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.377499 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.244 local terms energy: -147.854098 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -519.527089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.527089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.344581 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -133.592 Base-Backbone interact. energy: 0.148 local terms energy: -140.036153 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -513.725730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.725730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.226534 (E_RNA) where: Base-Base interactions energy: -396.561 where: short stacking energy: -147.515 Base-Backbone interact. energy: -1.492 local terms energy: -116.173563 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -520.172815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.172815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072367 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.425 local terms energy: -135.888706 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -502.912441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.912441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.555136 (E_RNA) where: Base-Base interactions energy: -382.413 where: short stacking energy: -144.607 Base-Backbone interact. energy: -0.533 local terms energy: -120.608564 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -374.166929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.166929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.884528 (E_RNA) where: Base-Base interactions energy: -271.234 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.696 local terms energy: -112.954844 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 10.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -594.442265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.442265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.853269 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.041 local terms energy: -164.295292 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -588.091743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.302782 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -165.117 Base-Backbone interact. energy: 0.148 local terms energy: -161.821956 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -583.967239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.391447 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.044 local terms energy: -162.438881 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -577.215850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.215850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.169474 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.001 local terms energy: -159.209656 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -570.457838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.457838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757547 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.001 local terms energy: -149.899737 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.300 (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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -519.100333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.100333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.119111 (E_RNA) where: Base-Base interactions energy: -385.021 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.231 local terms energy: -134.866883 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -519.934556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.934556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015742 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -144.785 Base-Backbone interact. energy: 1.445 local terms energy: -133.790119 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -491.121800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.121800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.187728 (E_RNA) where: Base-Base interactions energy: -353.512 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.396 local terms energy: -140.279702 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -517.134032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.134032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.686347 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -151.362 Base-Backbone interact. energy: 2.852 local terms energy: -127.929436 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -354.094168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.094168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.318052 (E_RNA) where: Base-Base interactions energy: -267.263 where: short stacking energy: -87.468 Base-Backbone interact. energy: 3.214 local terms energy: -96.268844 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -596.950369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.405725 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.043 local terms energy: -169.268667 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -590.610442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.845644 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.002 local terms energy: -164.414822 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -582.491742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556683 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.010 local terms energy: -163.330637 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -581.623253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792830 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.009 local terms energy: -169.834840 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -572.274991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.274991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.803947 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.003 local terms energy: -160.009838 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -518.268577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.268577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873565 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -143.636 Base-Backbone interact. energy: -1.048 local terms energy: -135.838469 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -518.217217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.148889 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.229 local terms energy: -135.004173 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -510.796701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.796701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.039221 (E_RNA) where: Base-Base interactions energy: -378.379 where: short stacking energy: -144.849 Base-Backbone interact. energy: 3.383 local terms energy: -136.043539 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -505.503917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.503917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.523852 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.451 local terms energy: -135.816901 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -370.109263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.109263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.988480 (E_RNA) where: Base-Base interactions energy: -279.963 where: short stacking energy: -102.135 Base-Backbone interact. energy: 12.005 local terms energy: -110.029910 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 7.879 (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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -597.294343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.294343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783288 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.042 local terms energy: -165.892256 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -592.154119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.883010 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.001 local terms energy: -162.893594 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -584.800717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.800717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315998 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.042 local terms energy: -154.387574 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -575.724540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963384 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.006 local terms energy: -147.709897 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -567.622010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.622010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871704 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.617 local terms energy: -151.506682 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -522.375150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.375150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.730268 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.073 local terms energy: -136.602677 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -529.661754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.661754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.307447 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -151.587 Base-Backbone interact. energy: 3.182 local terms energy: -132.626965 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -508.685195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.685195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.821811 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.470 local terms energy: -126.393032 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 2.137 (S_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: 79 Temperature: 1.300000 Total energy: -505.134686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.134686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.765113 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -139.936 Base-Backbone interact. energy: 1.709 local terms energy: -129.012215 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -389.435804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.435804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.584282 (E_RNA) where: Base-Base interactions energy: -291.490 where: short stacking energy: -102.571 Base-Backbone interact. energy: -0.298 local terms energy: -106.795980 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -594.504955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.840617 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.041 local terms energy: -157.959519 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -588.280839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.280839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485507 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.002 local terms energy: -164.777347 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -584.376621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730560 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.042 local terms energy: -161.200894 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -572.229476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.229476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.498159 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.002 local terms energy: -146.663366 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -567.753966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928659 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.007 local terms energy: -150.708140 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -512.497935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.497935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.088495 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -143.140 Base-Backbone interact. energy: 0.588 local terms energy: -149.434006 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -510.640513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.640513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.542014 (E_RNA) where: Base-Base interactions energy: -386.789 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.611 local terms energy: -124.141121 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -516.995374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.995374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.554248 (E_RNA) where: Base-Base interactions energy: -396.975 where: short stacking energy: -148.443 Base-Backbone interact. energy: 1.413 local terms energy: -121.992370 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -514.256565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.256565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.381399 (E_RNA) where: Base-Base interactions energy: -386.754 where: short stacking energy: -147.753 Base-Backbone interact. energy: 0.236 local terms energy: -128.863631 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -377.404950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.404950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.920307 (E_RNA) where: Base-Base interactions energy: -282.606 where: short stacking energy: -105.789 Base-Backbone interact. energy: 3.599 local terms energy: -101.913316 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 3.515 (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: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -602.429545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.643879 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.129 local terms energy: -165.030275 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -592.647873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.815712 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.002 local terms energy: -160.177609 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.902032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.200044 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.001 local terms energy: -159.078210 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -583.308537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.308537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.432621 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.001 local terms energy: -159.178325 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -565.283328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.512852 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.000 local terms energy: -141.961978 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -537.227315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.547505 (E_RNA) where: Base-Base interactions energy: -389.220 where: short stacking energy: -145.651 Base-Backbone interact. energy: -1.028 local terms energy: -147.299117 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -520.483164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.483164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.318690 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.555 local terms energy: -140.745393 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -517.975586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.975586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.862187 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -146.037 Base-Backbone interact. energy: 0.773 local terms energy: -139.281823 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -493.861249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.861249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.778085 (E_RNA) where: Base-Base interactions energy: -379.150 where: short stacking energy: -139.933 Base-Backbone interact. energy: -0.686 local terms energy: -115.942217 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -9.261 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -380.618473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.618473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.685222 (E_RNA) where: Base-Base interactions energy: -278.453 where: short stacking energy: -94.184 Base-Backbone interact. energy: 2.788 local terms energy: -110.020051 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -593.991201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.991201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374797 (E_RNA) where: Base-Base interactions energy: -436.526 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.001 local terms energy: -157.894638 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -593.117425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411410 (E_RNA) where: Base-Base interactions energy: -426.037 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.001 local terms energy: -167.373548 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -579.854426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062476 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.004 local terms energy: -150.187029 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -573.067187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.067187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200690 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.283 local terms energy: -160.713870 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -575.608640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136038 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.003 local terms energy: -159.503078 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -525.724513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.724513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.771717 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.730 local terms energy: -142.800400 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -544.338965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.338965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.747748 (E_RNA) where: Base-Base interactions energy: -399.965 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.817 local terms energy: -143.965967 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -521.784593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.784593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.039501 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.403 local terms energy: -130.261909 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -516.018633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.018633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468966 (E_RNA) where: Base-Base interactions energy: -388.411 where: short stacking energy: -142.843 Base-Backbone interact. energy: -0.949 local terms energy: -127.108608 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -376.859248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.859248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.665204 (E_RNA) where: Base-Base interactions energy: -282.422 where: short stacking energy: -103.422 Base-Backbone interact. energy: 4.224 local terms energy: -108.467717 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 9.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -594.679135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727233 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.000 local terms energy: -167.789354 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -589.986397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.999831 (E_RNA) where: Base-Base interactions energy: -428.453 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.416 local terms energy: -161.130841 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -584.298176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.298176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797874 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.398 local terms energy: -162.115047 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -584.611891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.611891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.836032 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.006 local terms energy: -157.498693 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -574.140571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.140571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.273336 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.007 local terms energy: -149.365712 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -528.792778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.792778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.658788 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -144.884 Base-Backbone interact. energy: 4.803 local terms energy: -140.104820 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -517.346540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.346540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.758614 (E_RNA) where: Base-Base interactions energy: -372.105 where: short stacking energy: -132.310 Base-Backbone interact. energy: 1.302 local terms energy: -146.955701 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -519.908058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.908058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.796283 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -148.546 Base-Backbone interact. energy: 2.575 local terms energy: -136.696121 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -503.701388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.701388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.840843 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -134.708 Base-Backbone interact. energy: -1.746 local terms energy: -128.039386 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -364.781562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.781562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.303508 (E_RNA) where: Base-Base interactions energy: -258.280 where: short stacking energy: -80.761 Base-Backbone interact. energy: 0.543 local terms energy: -114.566548 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -597.462109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.462109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.824248 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.001 local terms energy: -164.850783 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -590.351170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.351170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492006 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.001 local terms energy: -160.198811 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -583.190147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601930 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -162.118634 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -581.539529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.984417 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.002 local terms energy: -158.503555 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -566.238020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.964530 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.211 local terms energy: -156.092765 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -522.822627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.822627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.145438 (E_RNA) where: Base-Base interactions energy: -386.807 where: short stacking energy: -153.298 Base-Backbone interact. energy: 1.443 local terms energy: -139.781909 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -530.539010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.539010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.092440 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -147.795 Base-Backbone interact. energy: 0.646 local terms energy: -133.538818 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -512.206709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.206709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.789688 (E_RNA) where: Base-Base interactions energy: -381.185 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.772 local terms energy: -130.832066 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -508.786878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.142285 (E_RNA) where: Base-Base interactions energy: -384.527 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.700 local terms energy: -123.915678 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -380.766196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.766196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.435993 (E_RNA) where: Base-Base interactions energy: -280.568 where: short stacking energy: -96.643 Base-Backbone interact. energy: 1.863 local terms energy: -108.730464 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -596.982383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.982383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110629 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.122 local terms energy: -161.331582 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -590.743852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930054 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.206 local terms energy: -155.598287 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -584.115320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.115320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.492243 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.043 local terms energy: -158.513804 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -575.008333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.008333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458878 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.122 local terms energy: -155.033008 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -565.425358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.425358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799806 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.329 local terms energy: -152.768050 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -537.722256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.722256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.303310 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -144.619 Base-Backbone interact. energy: 0.017 local terms energy: -147.052910 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -526.278225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.278225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.822919 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -141.574 Base-Backbone interact. energy: 1.512 local terms energy: -135.976750 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -520.323887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.323887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.347419 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.429 local terms energy: -138.708119 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -489.192722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.192722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.425100 (E_RNA) where: Base-Base interactions energy: -358.378 where: short stacking energy: -131.687 Base-Backbone interact. energy: 3.169 local terms energy: -138.216348 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -350.214891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.214891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.325238 (E_RNA) where: Base-Base interactions energy: -250.743 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.319 local terms energy: -107.263258 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -602.835608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.835608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140062 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.001 local terms energy: -168.775129 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -598.411030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.411030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.901945 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.000 local terms energy: -167.527211 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -580.442836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.442836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.093473 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.018 local terms energy: -156.713106 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -581.188884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.188884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662659 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.239 local terms energy: -158.629425 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -543.669091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.669091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355852 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.985 local terms energy: -138.516912 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -557.545090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.545090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.957297 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.112 local terms energy: -149.307917 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -525.123910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.123910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.739120 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -139.237 Base-Backbone interact. energy: -2.149 local terms energy: -139.578285 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -509.187906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.409987 (E_RNA) where: Base-Base interactions energy: -370.793 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.887 local terms energy: -138.729780 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -483.350211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.350211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.509149 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -136.763 Base-Backbone interact. energy: -1.230 local terms energy: -115.012543 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -381.031730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.031730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.631743 (E_RNA) where: Base-Base interactions energy: -300.103 where: short stacking energy: -112.459 Base-Backbone interact. energy: 3.105 local terms energy: -93.633808 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -592.047800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401199 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.001 local terms energy: -168.216603 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -583.786604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.157668 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.281 local terms energy: -158.806656 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -584.681894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.311166 (E_RNA) where: Base-Base interactions energy: -429.034 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.000 local terms energy: -156.276906 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -547.340763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944662 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -149.947 Base-Backbone interact. energy: 2.100 local terms energy: -144.353539 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -567.604636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.604636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.859538 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.002 local terms energy: -143.837006 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -569.141770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.396467 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.574 local terms energy: -149.621881 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -526.704442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.704442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.261578 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.454 local terms energy: -126.954160 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -487.043127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.043127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.948449 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -134.382 Base-Backbone interact. energy: 0.654 local terms energy: -118.453425 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -480.069219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.069219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.328903 (E_RNA) where: Base-Base interactions energy: -353.050 where: short stacking energy: -123.054 Base-Backbone interact. energy: 0.050 local terms energy: -127.329226 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -388.346402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.346402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.264126 (E_RNA) where: Base-Base interactions energy: -289.881 where: short stacking energy: -99.851 Base-Backbone interact. energy: -1.015 local terms energy: -106.368473 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 8.918 (S_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: 88 Temperature: 0.900000 Total energy: -595.135686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.135686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.601455 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.002 local terms energy: -167.568127 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -587.703064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.703064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.820609 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.000 local terms energy: -158.700086 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -589.448471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.004363 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.000 local terms energy: -160.910001 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -548.803021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.803021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.303269 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -151.493 Base-Backbone interact. energy: -1.553 local terms energy: -142.492480 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -563.759237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551157 (E_RNA) where: Base-Base interactions energy: -407.236 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.042 local terms energy: -157.273121 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -561.366243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.749882 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.002 local terms energy: -147.485853 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -528.976054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.227046 (E_RNA) where: Base-Base interactions energy: -386.608 where: short stacking energy: -149.185 Base-Backbone interact. energy: 1.140 local terms energy: -147.336562 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -486.576241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.576241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.271604 (E_RNA) where: Base-Base interactions energy: -362.557 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.126 local terms energy: -126.588050 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -487.705900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.705900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.282039 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -128.446 Base-Backbone interact. energy: 4.900 local terms energy: -130.836414 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -409.756598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.756598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.783333 (E_RNA) where: Base-Base interactions energy: -299.398 where: short stacking energy: -107.935 Base-Backbone interact. energy: -0.577 local terms energy: -114.808388 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -590.636269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.636269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.157697 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -168.536 Base-Backbone interact. energy: 0.586 local terms energy: -164.914333 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -587.636341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.967337 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.002 local terms energy: -166.568159 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -584.896651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.896651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168292 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.007 local terms energy: -164.859006 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -567.745024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.978720 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.009 local terms energy: -147.755978 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -555.359410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.359410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990040 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -157.864 Base-Backbone interact. energy: 1.146 local terms energy: -143.946144 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -553.212405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.212405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.633607 (E_RNA) where: Base-Base interactions energy: -401.127 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.046 local terms energy: -152.460491 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -516.669765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.669765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.908851 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -142.632 Base-Backbone interact. energy: 0.496 local terms energy: -129.234265 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -511.826582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.826582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.392865 (E_RNA) where: Base-Base interactions energy: -389.978 where: short stacking energy: -147.745 Base-Backbone interact. energy: 4.036 local terms energy: -126.451507 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -483.089976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.089976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.589667 (E_RNA) where: Base-Base interactions energy: -361.349 where: short stacking energy: -126.036 Base-Backbone interact. energy: -0.391 local terms energy: -121.849751 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -440.903286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.903286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.973009 (E_RNA) where: Base-Base interactions energy: -339.177 where: short stacking energy: -121.177 Base-Backbone interact. energy: 3.742 local terms energy: -106.537595 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -596.793026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.793026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.025581 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.000 local terms energy: -163.509820 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -587.228794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.543941 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.014 local terms energy: -164.503875 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -586.364690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594949 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.002 local terms energy: -162.903033 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -573.872665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.872665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.067205 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.001 local terms energy: -150.927343 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -576.189896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283942 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.003 local terms energy: -148.679186 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -535.555799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.555799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.142927 (E_RNA) where: Base-Base interactions energy: -398.548 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.473 local terms energy: -137.121797 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -520.147314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.147314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.085082 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.247 local terms energy: -132.599224 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -519.642841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.642841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091509 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -142.984 Base-Backbone interact. energy: 5.539 local terms energy: -137.542471 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -489.618767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.618767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770035 (E_RNA) where: Base-Base interactions energy: -363.495 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.787 local terms energy: -126.487837 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -457.520845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.520845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.405003 (E_RNA) where: Base-Base interactions energy: -333.948 where: short stacking energy: -117.257 Base-Backbone interact. energy: -1.469 local terms energy: -123.988170 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -596.772957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.772957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.089410 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.042 local terms energy: -167.152436 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -584.835094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121573 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -162.959 Base-Backbone interact. energy: 0.105 local terms energy: -160.772305 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -583.112693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340499 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.413 local terms energy: -158.764291 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -575.380275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.047310 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.164 local terms energy: -165.680455 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -566.998628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.527900 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.001 local terms energy: -155.520862 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -528.875269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.875269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.682522 (E_RNA) where: Base-Base interactions energy: -383.353 where: short stacking energy: -149.237 Base-Backbone interact. energy: 3.085 local terms energy: -150.414792 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 1.807 (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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -524.873037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.873037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.488708 (E_RNA) where: Base-Base interactions energy: -380.231 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.086 local terms energy: -145.171143 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -498.027996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.027996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.049832 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -138.188 Base-Backbone interact. energy: 0.889 local terms energy: -127.837733 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -510.210249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.210249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.618090 (E_RNA) where: Base-Base interactions energy: -375.722 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.467 local terms energy: -136.003100 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -470.384940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.384940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.762718 (E_RNA) where: Base-Base interactions energy: -354.227 where: short stacking energy: -135.450 Base-Backbone interact. energy: -0.585 local terms energy: -121.950547 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 6.378 (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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -587.359668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.359668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659609 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.003 local terms energy: -156.794946 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -589.317731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.317731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627988 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.002 local terms energy: -166.458522 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -582.658693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.658693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768791 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.008 local terms energy: -164.689558 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -575.280850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.280850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498636 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.005 local terms energy: -148.846205 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -553.005425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.005425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166478 (E_RNA) where: Base-Base interactions energy: -403.606 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.001 local terms energy: -149.559594 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -534.909496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.870223 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.553 local terms energy: -133.971714 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -507.987369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.987369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.132547 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.890 local terms energy: -127.822576 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -517.126987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.126987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.625861 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -148.477 Base-Backbone interact. energy: 0.627 local terms energy: -122.929460 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -500.912611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.912611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190354 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -140.448 Base-Backbone interact. energy: 3.405 local terms energy: -114.991488 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -462.773721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.773721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.929182 (E_RNA) where: Base-Base interactions energy: -342.549 where: short stacking energy: -132.840 Base-Backbone interact. energy: -0.840 local terms energy: -131.540292 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 12.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -590.416877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.769553 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.001 local terms energy: -162.309436 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -591.593389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.593389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853054 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.000 local terms energy: -163.854760 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -575.522335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672476 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.002 local terms energy: -157.290003 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -580.233487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.233487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488376 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.009 local terms energy: -157.058425 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -547.140493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.140493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315903 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -144.881 Base-Backbone interact. energy: 1.722 local terms energy: -143.751331 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -537.737880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.737880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.066714 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -151.331 Base-Backbone interact. energy: 0.741 local terms energy: -141.956362 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -521.396319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.396319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.608401 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -140.007 Base-Backbone interact. energy: -1.603 local terms energy: -145.129175 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -517.856390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.856390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.277549 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.421 local terms energy: -135.149223 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -518.015189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.015189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.640481 (E_RNA) where: Base-Base interactions energy: -392.413 where: short stacking energy: -146.641 Base-Backbone interact. energy: 1.238 local terms energy: -127.465084 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -470.891764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.891764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.287307 (E_RNA) where: Base-Base interactions energy: -345.569 where: short stacking energy: -124.339 Base-Backbone interact. energy: -0.351 local terms energy: -126.367445 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -591.248413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627855 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.001 local terms energy: -162.055012 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -585.917550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.917550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295291 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.003 local terms energy: -163.793608 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -576.747396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004334 (E_RNA) where: Base-Base interactions energy: -428.691 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.001 local terms energy: -148.505360 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -569.385709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607862 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -160.919 Base-Backbone interact. energy: 0.632 local terms energy: -152.974250 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -552.964992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.964992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.136412 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.051 local terms energy: -143.186117 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -532.381924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.381924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.959573 (E_RNA) where: Base-Base interactions energy: -384.268 where: short stacking energy: -139.399 Base-Backbone interact. energy: 0.308 local terms energy: -148.999732 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -528.184092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.184092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.868737 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -145.374 Base-Backbone interact. energy: 1.524 local terms energy: -144.303337 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -523.428936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.428936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.840316 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.048 local terms energy: -136.800058 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -492.976347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.976347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.679032 (E_RNA) where: Base-Base interactions energy: -367.216 where: short stacking energy: -136.511 Base-Backbone interact. energy: -1.362 local terms energy: -125.101770 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -503.677505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.677505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.577993 (E_RNA) where: Base-Base interactions energy: -374.091 where: short stacking energy: -134.141 Base-Backbone interact. energy: 0.625 local terms energy: -131.111454 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -595.601022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.601022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.847438 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.576 local terms energy: -171.870776 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -587.159936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475672 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.002 local terms energy: -159.674872 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -585.894738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.894738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.391675 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.332 local terms energy: -162.153332 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -566.395127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.395127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.148441 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.242 local terms energy: -147.088671 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -554.244355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.455384 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.021 local terms energy: -141.626543 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -544.323397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.323397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.720096 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -147.518 Base-Backbone interact. energy: 0.680 local terms energy: -144.755863 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -523.527240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.527240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.269513 (E_RNA) where: Base-Base interactions energy: -379.781 where: short stacking energy: -142.098 Base-Backbone interact. energy: -0.945 local terms energy: -143.543065 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -512.514609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.514609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.371974 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -142.984 Base-Backbone interact. energy: 1.115 local terms energy: -126.237948 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -494.335344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.335344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.556238 (E_RNA) where: Base-Base interactions energy: -354.528 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.889 local terms energy: -141.138423 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 2.221 (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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -503.932409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.932409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.193800 (E_RNA) where: Base-Base interactions energy: -375.533 where: short stacking energy: -144.765 Base-Backbone interact. energy: -1.323 local terms energy: -128.338171 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -592.309890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.309890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389504 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.001 local terms energy: -166.504923 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -590.147174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382157 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.012 local terms energy: -164.730067 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -586.528932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199484 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.008 local terms energy: -163.982742 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -575.647885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.647885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887152 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.001 local terms energy: -160.925531 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -566.124188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.124188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241374 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.038 local terms energy: -149.377494 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -539.425472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.425472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867066 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -147.145 Base-Backbone interact. energy: 0.716 local terms energy: -149.121116 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -520.782779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.782779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.133447 (E_RNA) where: Base-Base interactions energy: -386.262 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.096 local terms energy: -134.775121 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -509.362342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.362342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.451536 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.808 local terms energy: -124.538846 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -499.622016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.622016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.863742 (E_RNA) where: Base-Base interactions energy: -374.299 where: short stacking energy: -142.447 Base-Backbone interact. energy: -1.443 local terms energy: -125.121435 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -477.003937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.003937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.200041 (E_RNA) where: Base-Base interactions energy: -350.753 where: short stacking energy: -127.689 Base-Backbone interact. energy: 0.217 local terms energy: -128.663298 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -584.710766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198252 (E_RNA) where: Base-Base interactions energy: -424.531 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.060 local terms energy: -160.607028 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -595.736586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128554 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.001 local terms energy: -169.629778 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -588.494548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799711 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.002 local terms energy: -162.468264 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -572.998115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.259117 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.247 local terms energy: -153.476150 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -571.394073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.720069 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.123 local terms energy: -153.959806 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -533.099733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.099733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.646965 (E_RNA) where: Base-Base interactions energy: -396.157 where: short stacking energy: -143.539 Base-Backbone interact. energy: 0.198 local terms energy: -137.688021 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -526.157736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.157736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.380590 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.781 local terms energy: -134.824025 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -517.031074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.031074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726367 (E_RNA) where: Base-Base interactions energy: -380.622 where: short stacking energy: -139.416 Base-Backbone interact. energy: 0.071 local terms energy: -137.175517 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -474.016075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.016075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.091718 (E_RNA) where: Base-Base interactions energy: -357.750 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.100 local terms energy: -119.242285 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -478.888433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.888433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.506166 (E_RNA) where: Base-Base interactions energy: -350.084 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.122 local terms energy: -130.299671 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 1.618 (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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -595.400181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728470 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.006 local terms energy: -170.350847 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -575.553035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.915205 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -162.382 Base-Backbone interact. energy: 1.176 local terms energy: -153.383623 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -586.289594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.548777 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.561 local terms energy: -161.459199 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -577.674491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.674491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.997596 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.002 local terms energy: -150.632991 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -550.675937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.675937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882605 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -153.593 Base-Backbone interact. energy: 0.790 local terms energy: -141.539302 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -572.465831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.724894 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.001 local terms energy: -156.809467 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -507.817347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.817347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.400675 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -142.369 Base-Backbone interact. energy: 2.461 local terms energy: -135.623219 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -495.312495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.312495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455111 (E_RNA) where: Base-Base interactions energy: -367.448 where: short stacking energy: -129.969 Base-Backbone interact. energy: 2.342 local terms energy: -131.349238 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -510.572288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.572288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.148467 (E_RNA) where: Base-Base interactions energy: -368.910 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.706 local terms energy: -141.532275 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -489.360836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.360836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.599612 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -137.250 Base-Backbone interact. energy: 2.867 local terms energy: -128.290403 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -595.184667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405316 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.001 local terms energy: -168.617940 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -587.729773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993541 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -161.522 Base-Backbone interact. energy: 0.351 local terms energy: -155.713812 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -575.644680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.644680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.124250 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.006 local terms energy: -153.155113 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -577.702882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.765990 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.289 local terms energy: -152.103329 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -550.111510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.111510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.294019 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -154.244 Base-Backbone interact. energy: 0.839 local terms energy: -144.758053 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -556.862814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.187054 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.011 local terms energy: -140.435008 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -523.612514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.612514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.187263 (E_RNA) where: Base-Base interactions energy: -392.611 where: short stacking energy: -148.867 Base-Backbone interact. energy: 0.147 local terms energy: -131.723647 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -488.958554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.958554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.853387 (E_RNA) where: Base-Base interactions energy: -364.604 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.862 local terms energy: -125.387164 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -482.983553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.983553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.846266 (E_RNA) where: Base-Base interactions energy: -357.306 where: short stacking energy: -135.159 Base-Backbone interact. energy: 1.310 local terms energy: -128.851056 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -485.687780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.687780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.875592 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -141.348 Base-Backbone interact. energy: 1.193 local terms energy: -124.189485 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -600.351527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.351527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.580310 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.002 local terms energy: -172.201707 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -596.596658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830764 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.003 local terms energy: -165.445999 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -581.853611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993664 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.003 local terms energy: -159.909820 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -579.925419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.227449 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.128 local terms energy: -159.118205 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -570.579743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.900319 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.007 local terms energy: -153.449251 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -524.706796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.706796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.320621 (E_RNA) where: Base-Base interactions energy: -395.104 where: short stacking energy: -147.938 Base-Backbone interact. energy: 1.027 local terms energy: -131.244186 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -525.217554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.217554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.882705 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -149.979 Base-Backbone interact. energy: -1.145 local terms energy: -133.760099 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -509.901909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.436564 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.109 local terms energy: -148.522280 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -487.945613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.945613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.187318 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.614 local terms energy: -130.202039 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -492.280238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.280238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.571660 (E_RNA) where: Base-Base interactions energy: -384.806 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.875 local terms energy: -110.890949 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -597.475121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.475121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672272 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.213 local terms energy: -172.608151 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -585.685413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.685413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886890 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.000 local terms energy: -159.619747 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.056189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.056189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293915 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.001 local terms energy: -167.636009 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -575.987647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.010882 (E_RNA) where: Base-Base interactions energy: -422.440 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.001 local terms energy: -153.569204 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -572.319889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.319889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814357 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.008 local terms energy: -149.028804 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -521.363206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.363206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.298553 (E_RNA) where: Base-Base interactions energy: -387.852 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.273 local terms energy: -134.173035 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -521.459388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.459388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.022223 (E_RNA) where: Base-Base interactions energy: -385.629 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.092 local terms energy: -136.301978 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -515.649639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.649639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.127926 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -144.290 Base-Backbone interact. energy: 2.146 local terms energy: -132.712882 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -482.651766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.658167 (E_RNA) where: Base-Base interactions energy: -354.747 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.532 local terms energy: -128.379916 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -488.766982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.766982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.269130 (E_RNA) where: Base-Base interactions energy: -356.724 where: short stacking energy: -123.874 Base-Backbone interact. energy: -0.257 local terms energy: -134.288173 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -598.422639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.580514 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.211 local terms energy: -167.023329 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -583.730076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.730076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.017210 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.165 local terms energy: -161.671656 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -583.695050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.695050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.894348 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.001 local terms energy: -163.372833 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -570.107750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369840 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.052 local terms energy: -150.362720 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -573.083299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.506406 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.002 local terms energy: -164.431300 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -536.231665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.649729 (E_RNA) where: Base-Base interactions energy: -398.089 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.472 local terms energy: -138.841452 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -505.154232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.154232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.557404 (E_RNA) where: Base-Base interactions energy: -374.462 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.651 local terms energy: -132.444194 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 2.403 (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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -500.147359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.147359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.119955 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -138.186 Base-Backbone interact. energy: 1.170 local terms energy: -135.169504 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -512.120428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.120428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399282 (E_RNA) where: Base-Base interactions energy: -376.162 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.857 local terms energy: -135.380347 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -496.638332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.638332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.458858 (E_RNA) where: Base-Base interactions energy: -384.347 where: short stacking energy: -142.043 Base-Backbone interact. energy: 0.831 local terms energy: -113.942791 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -598.660422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.660422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.754377 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.002 local terms energy: -158.488694 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -582.330842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.330842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866467 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.000 local terms energy: -169.355886 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -588.035006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.035006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117987 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.252 local terms energy: -162.705915 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -572.702238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.702238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099452 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.158 local terms energy: -159.392141 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -556.035088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.035088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211518 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -155.601 Base-Backbone interact. energy: 0.123 local terms energy: -150.242477 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -534.082935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.082935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.047191 (E_RNA) where: Base-Base interactions energy: -399.068 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.991 local terms energy: -134.988082 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -523.480723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.480723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.465358 (E_RNA) where: Base-Base interactions energy: -384.810 where: short stacking energy: -142.127 Base-Backbone interact. energy: 4.746 local terms energy: -144.401763 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -504.288636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.288636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.072886 (E_RNA) where: Base-Base interactions energy: -374.462 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.305 local terms energy: -130.305538 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -486.741823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.741823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871268 (E_RNA) where: Base-Base interactions energy: -354.000 where: short stacking energy: -125.850 Base-Backbone interact. energy: -0.725 local terms energy: -133.146035 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -502.849839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.849839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.374924 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -144.153 Base-Backbone interact. energy: -1.570 local terms energy: -118.085933 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -591.895392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087235 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.000 local terms energy: -169.477435 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -589.864591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.864591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128391 (E_RNA) where: Base-Base interactions energy: -430.778 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.000 local terms energy: -159.349878 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -581.981570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349150 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.001 local terms energy: -161.641210 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -571.253114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794683 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.002 local terms energy: -160.735799 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -551.784747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.784747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.045267 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.168 local terms energy: -142.720690 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -532.799949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.799949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.542921 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -149.336 Base-Backbone interact. energy: 2.565 local terms energy: -131.329740 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -501.473216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.473216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.608797 (E_RNA) where: Base-Base interactions energy: -382.095 where: short stacking energy: -136.977 Base-Backbone interact. energy: 1.594 local terms energy: -122.108183 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -501.761750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.761750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954774 (E_RNA) where: Base-Base interactions energy: -370.423 where: short stacking energy: -132.291 Base-Backbone interact. energy: 4.598 local terms energy: -137.129876 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -493.004329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.004329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.457664 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.442 local terms energy: -117.369608 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -466.203246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.203246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.442923 (E_RNA) where: Base-Base interactions energy: -357.489 where: short stacking energy: -132.806 Base-Backbone interact. energy: 3.367 local terms energy: -114.320526 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -586.125028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428019 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.001 local terms energy: -159.380335 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -589.184917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.333585 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.002 local terms energy: -163.214788 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -581.636447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.636447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.836878 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.010 local terms energy: -164.451816 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -570.177056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574802 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.008 local terms energy: -152.793301 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -581.416734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.416734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758540 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.243 local terms energy: -156.076965 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -539.191758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.191758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.958532 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -149.791 Base-Backbone interact. energy: 2.457 local terms energy: -147.884442 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -517.229865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458742 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.394 local terms energy: -124.980121 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -501.723185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.723185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.645633 (E_RNA) where: Base-Base interactions energy: -378.319 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.985 local terms energy: -123.341379 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -484.055535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.055535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.203846 (E_RNA) where: Base-Base interactions energy: -372.715 where: short stacking energy: -138.472 Base-Backbone interact. energy: 0.425 local terms energy: -112.914214 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -500.680543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.680543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.202160 (E_RNA) where: Base-Base interactions energy: -377.384 where: short stacking energy: -137.449 Base-Backbone interact. energy: 3.118 local terms energy: -126.936499 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -600.000831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.396243 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.000 local terms energy: -164.059160 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -587.796373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.796373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.981162 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.002 local terms energy: -162.033732 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -582.242221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577838 (E_RNA) where: Base-Base interactions energy: -428.676 where: short stacking energy: -164.328 Base-Backbone interact. energy: 0.239 local terms energy: -154.140271 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -579.626635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754880 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.010 local terms energy: -153.115040 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -561.989504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.404806 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.008 local terms energy: -149.990015 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -533.591743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.591743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009472 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -149.410 Base-Backbone interact. energy: 0.507 local terms energy: -141.446153 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -498.231096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.231096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.937513 (E_RNA) where: Base-Base interactions energy: -363.945 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.298 local terms energy: -135.694504 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 1.706 (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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -508.623987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.623987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.491574 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -145.664 Base-Backbone interact. energy: 0.061 local terms energy: -126.404774 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -495.795125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.795125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.849485 (E_RNA) where: Base-Base interactions energy: -379.567 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.948 local terms energy: -116.334358 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -468.787539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.787539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.207618 (E_RNA) where: Base-Base interactions energy: -342.236 where: short stacking energy: -123.684 Base-Backbone interact. energy: -0.804 local terms energy: -127.167639 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -596.665564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.877324 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.002 local terms energy: -162.862793 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -590.965483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573987 (E_RNA) where: Base-Base interactions energy: -429.308 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.479 local terms energy: -161.786835 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -576.548312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959497 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.007 local terms energy: -155.924465 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -569.671099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.858545 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.019 local terms energy: -154.362550 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -579.231171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.681028 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.000 local terms energy: -161.382359 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -511.217958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.217958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.676036 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -143.349 Base-Backbone interact. energy: 2.227 local terms energy: -128.186990 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -513.560212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.560212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.323126 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -140.742 Base-Backbone interact. energy: 0.392 local terms energy: -130.029163 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -505.701587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.701587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.845421 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -138.173 Base-Backbone interact. energy: -1.070 local terms energy: -130.488353 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -520.707451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.707451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.548846 (E_RNA) where: Base-Base interactions energy: -378.329 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.779 local terms energy: -142.440577 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -494.662694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.662694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.070146 (E_RNA) where: Base-Base interactions energy: -382.140 where: short stacking energy: -148.547 Base-Backbone interact. energy: 1.132 local terms energy: -117.062115 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -585.247473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.247473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532464 (E_RNA) where: Base-Base interactions energy: -433.749 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.022 local terms energy: -151.761819 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -587.522406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.522406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646228 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.306 local terms energy: -159.795549 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -583.200071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.200071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464953 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.005 local terms energy: -159.744159 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -574.853726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.853726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267329 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.002 local terms energy: -159.900916 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -571.811953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.811953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957937 (E_RNA) where: Base-Base interactions energy: -418.239 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.041 local terms energy: -154.918461 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -513.409992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.409992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.015111 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.987 local terms energy: -132.399876 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -514.477643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.732671 (E_RNA) where: Base-Base interactions energy: -370.582 where: short stacking energy: -132.293 Base-Backbone interact. energy: 1.295 local terms energy: -147.982321 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -514.087769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.087769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.179093 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -148.867 Base-Backbone interact. energy: 2.616 local terms energy: -138.688688 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -515.123686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.123686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.251039 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -137.651 Base-Backbone interact. energy: 5.661 local terms energy: -130.732681 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -481.338291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.338291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.866090 (E_RNA) where: Base-Base interactions energy: -357.178 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.800 local terms energy: -124.888105 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -595.396222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.396222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.620836 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.125 local terms energy: -162.823022 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -584.570088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.570088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657110 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.001 local terms energy: -160.144003 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -583.261649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.261649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395947 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.013 local terms energy: -155.727022 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -568.080661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639288 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.002 local terms energy: -154.622081 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -573.236678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.236678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490971 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.001 local terms energy: -157.034090 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -522.764990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.764990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.588362 (E_RNA) where: Base-Base interactions energy: -383.346 where: short stacking energy: -140.992 Base-Backbone interact. energy: 0.425 local terms energy: -141.614913 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -525.322615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.322615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.223899 (E_RNA) where: Base-Base interactions energy: -392.738 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.121 local terms energy: -133.364527 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -514.194394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.194394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.095353 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.416 local terms energy: -135.837167 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -499.963959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.963959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.789700 (E_RNA) where: Base-Base interactions energy: -363.753 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.916 local terms energy: -136.120932 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -457.888101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.888101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.809801 (E_RNA) where: Base-Base interactions energy: -341.696 where: short stacking energy: -124.437 Base-Backbone interact. energy: 1.043 local terms energy: -123.157559 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 5.922 (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: 110 Temperature: 0.900000 Total energy: -595.002104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095566 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -171.351 Base-Backbone interact. energy: 0.079 local terms energy: -157.220981 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -585.180822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.664613 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.293 local terms energy: -157.939158 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -589.425759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.425759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.587554 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.012 local terms energy: -162.312559 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -576.830659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068280 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.004 local terms energy: -160.820599 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -573.549601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.773243 (E_RNA) where: Base-Base interactions energy: -410.423 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.156 local terms energy: -163.193733 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -526.526742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.313917 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.155 local terms energy: -129.862952 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -541.623526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.623526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.240783 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -156.198 Base-Backbone interact. energy: 0.457 local terms energy: -139.196677 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -533.003506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.003506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493156 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.752 local terms energy: -141.962783 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -472.993888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.993888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.246328 (E_RNA) where: Base-Base interactions energy: -350.956 where: short stacking energy: -128.900 Base-Backbone interact. energy: 0.214 local terms energy: -127.503438 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 5.252 (S_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: 110 Temperature: 1.350000 Total energy: -494.719593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.719593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.288716 (E_RNA) where: Base-Base interactions energy: -365.788 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.551 local terms energy: -128.950569 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -592.466159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747677 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.045 local terms energy: -163.538422 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -587.780130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979254 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.001 local terms energy: -163.341540 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -578.738177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.738177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193654 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.051 local terms energy: -161.974495 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -577.042839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.042839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201256 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.001 local terms energy: -155.646287 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -566.062783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.062783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.398469 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.086 local terms energy: -156.069168 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -533.412144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.412144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.338876 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -156.213 Base-Backbone interact. energy: 0.455 local terms energy: -139.822080 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -514.623237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.623237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.392889 (E_RNA) where: Base-Base interactions energy: -382.677 where: short stacking energy: -143.076 Base-Backbone interact. energy: 0.567 local terms energy: -133.282444 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -516.578979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.578979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.254496 (E_RNA) where: Base-Base interactions energy: -378.424 where: short stacking energy: -137.360 Base-Backbone interact. energy: -1.773 local terms energy: -137.056905 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -505.562341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.562341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.859989 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.361 local terms energy: -136.332905 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -472.801496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.801496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.098198 (E_RNA) where: Base-Base interactions energy: -352.689 where: short stacking energy: -131.479 Base-Backbone interact. energy: 2.854 local terms energy: -126.193622 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -589.187304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.562280 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.021 local terms energy: -168.038808 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -583.762449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179640 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.001 local terms energy: -163.478011 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -577.194276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.194276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.470602 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.003 local terms energy: -156.990555 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -574.152178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.152178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184134 (E_RNA) where: Base-Base interactions energy: -423.811 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.047 local terms energy: -150.326156 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -562.949641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.949641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.667818 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.012 local terms energy: -154.115134 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -533.538015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.538015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.943346 (E_RNA) where: Base-Base interactions energy: -406.151 where: short stacking energy: -153.271 Base-Backbone interact. energy: 1.473 local terms energy: -130.321632 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -531.087378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.946966 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -147.322 Base-Backbone interact. energy: 1.282 local terms energy: -145.544544 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -512.483269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.483269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.587763 (E_RNA) where: Base-Base interactions energy: -372.060 where: short stacking energy: -138.355 Base-Backbone interact. energy: 1.400 local terms energy: -142.926973 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -487.099090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.099090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.252400 (E_RNA) where: Base-Base interactions energy: -361.065 where: short stacking energy: -133.077 Base-Backbone interact. energy: -0.532 local terms energy: -127.654883 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 2.153 (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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -484.240221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.240221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386651 (E_RNA) where: Base-Base interactions energy: -361.103 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.104 local terms energy: -126.180100 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -594.156779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453367 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.156 local terms energy: -166.149241 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -593.789433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.026746 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.000 local terms energy: -164.094504 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -576.906950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590590 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.002 local terms energy: -158.131788 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -581.613344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.613344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130560 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.001 local terms energy: -156.365591 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -554.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372945 (E_RNA) where: Base-Base interactions energy: -406.167 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.049 local terms energy: -149.314133 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -535.786201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.786201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.241204 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.324 local terms energy: -148.770478 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -527.113259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.113259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.268654 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -142.043 Base-Backbone interact. energy: 0.408 local terms energy: -142.246675 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -486.825789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.825789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.116879 (E_RNA) where: Base-Base interactions energy: -366.369 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.335 local terms energy: -123.413316 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 3.291 (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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -500.970399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.970399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.425606 (E_RNA) where: Base-Base interactions energy: -370.752 where: short stacking energy: -135.412 Base-Backbone interact. energy: -0.177 local terms energy: -131.496627 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 1.455 (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: 113 Temperature: 1.350000 Total energy: -484.279164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.279164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.842631 (E_RNA) where: Base-Base interactions energy: -363.892 where: short stacking energy: -136.636 Base-Backbone interact. energy: 0.064 local terms energy: -128.015020 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -599.812903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.812903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.141165 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.280 local terms energy: -165.923070 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -580.383342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.383342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.607055 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.001 local terms energy: -159.264727 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -582.952907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356714 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.122 local terms energy: -166.380594 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -569.779375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.779375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085829 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.001 local terms energy: -157.966920 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -547.650016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.650016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894507 (E_RNA) where: Base-Base interactions energy: -406.472 where: short stacking energy: -151.072 Base-Backbone interact. energy: 1.073 local terms energy: -142.495681 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -557.266732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.572371 (E_RNA) where: Base-Base interactions energy: -411.905 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.047 local terms energy: -145.698874 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -531.217679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.217679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.933622 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -149.563 Base-Backbone interact. energy: -2.660 local terms energy: -136.792973 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -484.746749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.746749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.542223 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -133.927 Base-Backbone interact. energy: -0.099 local terms energy: -121.057278 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -489.267131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.267131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.373940 (E_RNA) where: Base-Base interactions energy: -371.884 where: short stacking energy: -132.521 Base-Backbone interact. energy: 6.272 local terms energy: -124.761926 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -479.146810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.146810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.129559 (E_RNA) where: Base-Base interactions energy: -371.373 where: short stacking energy: -136.287 Base-Backbone interact. energy: 1.077 local terms energy: -109.833875 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -594.340530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463218 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.002 local terms energy: -161.879035 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -583.837273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925532 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.004 local terms energy: -156.884036 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -577.624477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.827806 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.000 local terms energy: -160.192427 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -567.430243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.768635 (E_RNA) where: Base-Base interactions energy: -411.279 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.581 local terms energy: -155.908748 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -541.965601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.569176 (E_RNA) where: Base-Base interactions energy: -403.091 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.022 local terms energy: -139.456522 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -524.992238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.992238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.452495 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -145.311 Base-Backbone interact. energy: 1.169 local terms energy: -146.967206 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -551.014136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.014136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.427771 (E_RNA) where: Base-Base interactions energy: -412.303 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.010 local terms energy: -139.114187 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -511.086532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.086532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.537728 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -127.928 Base-Backbone interact. energy: 1.065 local terms energy: -142.066036 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -467.108731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.108731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.404834 (E_RNA) where: Base-Base interactions energy: -355.619 where: short stacking energy: -131.323 Base-Backbone interact. energy: -1.270 local terms energy: -111.516453 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -484.647167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.647167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.116157 (E_RNA) where: Base-Base interactions energy: -361.735 where: short stacking energy: -133.305 Base-Backbone interact. energy: 2.293 local terms energy: -127.673596 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -589.649178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734888 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -166.782 Base-Backbone interact. energy: 0.426 local terms energy: -157.177549 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -594.425575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675040 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.001 local terms energy: -168.058058 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -587.646012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948552 (E_RNA) where: Base-Base interactions energy: -427.356 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.001 local terms energy: -160.591177 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -573.625821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790978 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.045 local terms energy: -155.328064 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -538.673637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.673637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889247 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -147.032 Base-Backbone interact. energy: 1.124 local terms energy: -146.453331 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -519.454696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.454696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.798762 (E_RNA) where: Base-Base interactions energy: -387.188 where: short stacking energy: -141.082 Base-Backbone interact. energy: -0.966 local terms energy: -131.645119 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -553.937237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.937237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.253902 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.575 local terms energy: -150.766192 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -495.684087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.098407 (E_RNA) where: Base-Base interactions energy: -360.731 where: short stacking energy: -134.971 Base-Backbone interact. energy: 0.672 local terms energy: -138.039891 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 2.414 (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: 116 Temperature: 1.300000 Total energy: -485.107012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.107012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.981010 (E_RNA) where: Base-Base interactions energy: -366.446 where: short stacking energy: -130.458 Base-Backbone interact. energy: -0.294 local terms energy: -119.241570 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -490.296663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.296663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.270272 (E_RNA) where: Base-Base interactions energy: -359.000 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.663 local terms energy: -132.607358 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -591.570207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.981430 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -166.731 Base-Backbone interact. energy: 0.086 local terms energy: -163.710582 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -581.448424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.702111 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.002 local terms energy: -156.842378 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -592.077748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360207 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.001 local terms energy: -173.443750 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -567.121101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.323179 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.131 local terms energy: -145.735022 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -547.425381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.425381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.162600 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.370 local terms energy: -150.526784 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -559.637144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.728178 (E_RNA) where: Base-Base interactions energy: -404.347 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.150 local terms energy: -155.231159 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -519.059870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.059870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.377315 (E_RNA) where: Base-Base interactions energy: -376.235 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.939 local terms energy: -143.202631 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -498.649496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.649496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.179180 (E_RNA) where: Base-Base interactions energy: -379.406 where: short stacking energy: -141.944 Base-Backbone interact. energy: -0.041 local terms energy: -120.732576 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -506.886707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.886707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.340070 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -145.926 Base-Backbone interact. energy: 1.703 local terms energy: -125.088944 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -490.030753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.030753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.439836 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -131.212 Base-Backbone interact. energy: -1.448 local terms energy: -135.107109 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -594.378346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970019 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.002 local terms energy: -162.626746 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -589.444381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.444381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.555705 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.004 local terms energy: -162.767970 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -588.409258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.670778 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.001 local terms energy: -166.097656 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -574.371379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.371379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.907009 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.001 local terms energy: -153.590837 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -560.136240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.136240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.492884 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.252 local terms energy: -149.838271 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -536.519369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.519369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.943234 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.259 local terms energy: -146.867845 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -513.691176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.691176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.384973 (E_RNA) where: Base-Base interactions energy: -383.940 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.065 local terms energy: -130.380390 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -518.829598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.829598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.780560 (E_RNA) where: Base-Base interactions energy: -391.511 where: short stacking energy: -146.776 Base-Backbone interact. energy: 3.056 local terms energy: -131.369709 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -503.233715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.233715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.376174 (E_RNA) where: Base-Base interactions energy: -371.735 where: short stacking energy: -137.169 Base-Backbone interact. energy: 0.270 local terms energy: -131.910876 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -495.010765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.010765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.006996 (E_RNA) where: Base-Base interactions energy: -366.350 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.428 local terms energy: -130.229377 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -601.091236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.547611 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.156 local terms energy: -164.937265 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -592.840434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269777 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.075 local terms energy: -160.604856 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -586.322820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.322820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887128 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.041 local terms energy: -163.667020 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -573.142642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705631 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.006 local terms energy: -161.582026 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -554.125574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.125574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.651834 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.050 local terms energy: -148.988301 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -538.929464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.929464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.711764 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -150.090 Base-Backbone interact. energy: 0.447 local terms energy: -149.454426 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -510.568228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.568228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.275435 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -141.974 Base-Backbone interact. energy: 2.702 local terms energy: -128.987863 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -536.523813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.155137 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.382 local terms energy: -135.637262 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -506.196789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.196789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.334234 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -136.114 Base-Backbone interact. energy: 4.343 local terms energy: -138.707971 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -469.879553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.879553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.456078 (E_RNA) where: Base-Base interactions energy: -352.337 where: short stacking energy: -128.818 Base-Backbone interact. energy: 0.886 local terms energy: -121.005045 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -588.938131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.229654 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.212 local terms energy: -159.791734 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -591.536109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.536109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792305 (E_RNA) where: Base-Base interactions energy: -436.756 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.002 local terms energy: -155.033988 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -579.495842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.495842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734481 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.001 local terms energy: -152.483504 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -585.942157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411008 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.001 local terms energy: -162.971820 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -566.201631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.472890 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.616 local terms energy: -144.993594 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -542.171645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.171645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713648 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.487 local terms energy: -147.825879 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -519.574872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.574872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.949885 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.638 local terms energy: -129.231718 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 1.375 (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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -503.320678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.320678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.359948 (E_RNA) where: Base-Base interactions energy: -372.353 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.123 local terms energy: -131.883609 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -490.578164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.578164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.802761 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -142.338 Base-Backbone interact. energy: 1.297 local terms energy: -120.052599 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -485.717732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.717732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.904505 (E_RNA) where: Base-Base interactions energy: -365.285 where: short stacking energy: -138.218 Base-Backbone interact. energy: 0.184 local terms energy: -122.803416 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -593.324978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.324978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.371559 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.005 local terms energy: -163.997575 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -588.188744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.188744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.242102 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.005 local terms energy: -159.594382 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -584.650174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.828654 (E_RNA) where: Base-Base interactions energy: -425.458 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.000 local terms energy: -160.060913 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -578.435418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.435418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.589167 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.157 local terms energy: -159.373633 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -570.579119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899851 (E_RNA) where: Base-Base interactions energy: -412.995 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.003 local terms energy: -157.902024 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -527.140321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.140321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.596622 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -150.501 Base-Backbone interact. energy: 3.348 local terms energy: -132.031730 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -522.776340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.776340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490113 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -145.949 Base-Backbone interact. energy: 1.372 local terms energy: -130.703420 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -508.492060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.492060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.020584 (E_RNA) where: Base-Base interactions energy: -375.114 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.105 local terms energy: -133.801753 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -491.360748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.360748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.231295 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -143.682 Base-Backbone interact. energy: 0.427 local terms energy: -123.064115 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 1.871 (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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -471.785745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.785745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.282293 (E_RNA) where: Base-Base interactions energy: -350.266 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.766 local terms energy: -125.250668 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -595.961901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.961901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.154691 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.002 local terms energy: -166.968037 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -582.910627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170247 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.005 local terms energy: -158.858993 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -573.806768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146269 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.308 local terms energy: -159.738873 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -583.397589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899441 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.000 local terms energy: -154.951657 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -569.967770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.358976 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -159.869 Base-Backbone interact. energy: -1.102 local terms energy: -155.840702 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -522.374567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.374567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.949148 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -145.566 Base-Backbone interact. energy: 2.150 local terms energy: -131.167841 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -495.808499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.808499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.436997 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.321 local terms energy: -122.225540 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -515.429016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.429016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.371937 (E_RNA) where: Base-Base interactions energy: -376.396 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.014 local terms energy: -139.962332 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -490.130016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.130016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.322008 (E_RNA) where: Base-Base interactions energy: -365.225 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.594 local terms energy: -125.602284 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -469.941526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.941526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.850067 (E_RNA) where: Base-Base interactions energy: -349.248 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.309 local terms energy: -124.292843 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 3.909 (S_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: 123 Temperature: 0.900000 Total energy: -593.349530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.349530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.594716 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.002 local terms energy: -162.198346 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -589.945470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.945470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.364393 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.003 local terms energy: -168.551404 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -574.927568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642195 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.005 local terms energy: -154.629594 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -592.785378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.785378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.041990 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.000 local terms energy: -168.195601 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -579.189658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.451749 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.609 local terms energy: -159.683940 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -508.738589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.738589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.447122 (E_RNA) where: Base-Base interactions energy: -386.330 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.783 local terms energy: -122.333881 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -523.235661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.235661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.071012 (E_RNA) where: Base-Base interactions energy: -394.728 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.597 local terms energy: -128.745615 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -519.675169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.675169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.775591 (E_RNA) where: Base-Base interactions energy: -390.512 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.438 local terms energy: -129.825174 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -482.122675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.300722 (E_RNA) where: Base-Base interactions energy: -353.922 where: short stacking energy: -131.536 Base-Backbone interact. energy: -0.058 local terms energy: -129.321234 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -480.890715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.890715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.234640 (E_RNA) where: Base-Base interactions energy: -358.871 where: short stacking energy: -129.460 Base-Backbone interact. energy: -0.888 local terms energy: -122.475317 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -594.224179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.224179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274770 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.001 local terms energy: -171.964338 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -585.963325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.963325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210322 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.000 local terms energy: -163.231834 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -588.338973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.399861 (E_RNA) where: Base-Base interactions energy: -421.277 where: short stacking energy: -163.848 Base-Backbone interact. energy: 0.373 local terms energy: -167.495684 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -570.103529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.103529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482427 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.002 local terms energy: -156.996476 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -573.650039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.650039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128717 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.295 local terms energy: -155.478063 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -508.057906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.057906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.706096 (E_RNA) where: Base-Base interactions energy: -380.550 where: short stacking energy: -140.620 Base-Backbone interact. energy: -0.088 local terms energy: -128.068100 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -516.141456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.141456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.752175 (E_RNA) where: Base-Base interactions energy: -373.113 where: short stacking energy: -143.805 Base-Backbone interact. energy: 1.978 local terms energy: -145.617183 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -510.459403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.459403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.616485 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -144.117 Base-Backbone interact. energy: 1.412 local terms energy: -123.174150 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -480.135298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.135298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.568693 (E_RNA) where: Base-Base interactions energy: -358.313 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.292 local terms energy: -124.366362 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -465.678986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.678986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.019890 (E_RNA) where: Base-Base interactions energy: -337.998 where: short stacking energy: -124.256 Base-Backbone interact. energy: -0.686 local terms energy: -132.022282 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -597.587503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814851 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.006 local terms energy: -171.104102 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -589.868076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.868076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.993935 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.000 local terms energy: -158.903877 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -582.128789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.128789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433591 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.043 local terms energy: -158.751722 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -580.084879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.084879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.175007 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.631 local terms energy: -159.199632 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -568.785032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.303349 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.004 local terms energy: -160.976286 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -533.904275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.904275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.605348 (E_RNA) where: Base-Base interactions energy: -390.149 where: short stacking energy: -142.028 Base-Backbone interact. energy: 0.120 local terms energy: -144.576093 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -507.901165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.469464 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.929 local terms energy: -129.312760 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -500.590933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.590933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.398352 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -134.569 Base-Backbone interact. energy: 0.399 local terms energy: -132.310669 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -478.862393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.862393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.950198 (E_RNA) where: Base-Base interactions energy: -344.499 where: short stacking energy: -125.323 Base-Backbone interact. energy: -0.055 local terms energy: -137.396457 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -487.511836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.511836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.186172 (E_RNA) where: Base-Base interactions energy: -378.015 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.868 local terms energy: -111.593132 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -595.173952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.173952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.534684 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.157 local terms energy: -170.160719 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -594.915341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.915341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.327546 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.004 local terms energy: -166.325073 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -577.651017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619974 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.001 local terms energy: -156.079204 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -574.058751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.058751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.261658 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.001 local terms energy: -153.303396 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -565.040161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.040161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.373458 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.005 local terms energy: -144.868491 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -536.491997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.697938 (E_RNA) where: Base-Base interactions energy: -401.818 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.095 local terms energy: -134.785127 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -528.317482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.317482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.118216 (E_RNA) where: Base-Base interactions energy: -385.830 where: short stacking energy: -141.456 Base-Backbone interact. energy: 0.141 local terms energy: -143.429369 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -496.491221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.491221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.347797 (E_RNA) where: Base-Base interactions energy: -373.911 where: short stacking energy: -140.714 Base-Backbone interact. energy: 2.484 local terms energy: -128.921292 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 3.857 (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: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -469.373271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.373271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.629996 (E_RNA) where: Base-Base interactions energy: -342.304 where: short stacking energy: -137.018 Base-Backbone interact. energy: -0.244 local terms energy: -131.082419 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 4.257 (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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -480.911337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.911337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.627201 (E_RNA) where: Base-Base interactions energy: -359.896 where: short stacking energy: -128.676 Base-Backbone interact. energy: -0.746 local terms energy: -127.297816 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -597.326532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.326532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533949 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.003 local terms energy: -164.153626 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -583.500659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839409 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.004 local terms energy: -160.534291 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -579.000860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.000860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295041 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.002 local terms energy: -161.775648 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -567.705912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.080824 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.036 local terms energy: -153.448060 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -572.068554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284878 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.249 local terms energy: -155.728179 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -541.757874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.757874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.432331 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -151.839 Base-Backbone interact. energy: 0.499 local terms energy: -148.712566 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -537.761244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.834676 (E_RNA) where: Base-Base interactions energy: -397.316 where: short stacking energy: -148.113 Base-Backbone interact. energy: 1.819 local terms energy: -142.337644 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -534.084544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.084544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.487141 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.775 local terms energy: -143.719086 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -489.787813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.787813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.710934 (E_RNA) where: Base-Base interactions energy: -357.546 where: short stacking energy: -129.540 Base-Backbone interact. energy: -0.494 local terms energy: -132.670526 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -492.119635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.119635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.692205 (E_RNA) where: Base-Base interactions energy: -367.447 where: short stacking energy: -140.824 Base-Backbone interact. energy: -1.032 local terms energy: -128.073767 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -589.132097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.132097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349069 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.011 local terms energy: -161.531414 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -597.136850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.136850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.522346 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.000 local terms energy: -169.342760 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -575.561438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.561438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968273 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.007 local terms energy: -157.917768 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -572.590597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188230 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.009 local terms energy: -160.962634 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -569.442772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.442772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.034800 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.001 local terms energy: -156.666694 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -547.822537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.949753 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -155.137 Base-Backbone interact. energy: 2.581 local terms energy: -143.643253 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -533.507398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.507398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.183725 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -146.752 Base-Backbone interact. energy: 5.476 local terms energy: -140.793300 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -532.154275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.154275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.575407 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.298 local terms energy: -132.196965 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -470.009595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.009595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.856939 (E_RNA) where: Base-Base interactions energy: -356.788 where: short stacking energy: -118.212 Base-Backbone interact. energy: -0.283 local terms energy: -115.785731 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -482.877505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.877505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.087058 (E_RNA) where: Base-Base interactions energy: -351.197 where: short stacking energy: -128.365 Base-Backbone interact. energy: -0.886 local terms energy: -134.021198 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -589.820534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.946702 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.002 local terms energy: -161.778516 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -591.438301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.438301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802115 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.004 local terms energy: -170.111274 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -584.768897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.866417 (E_RNA) where: Base-Base interactions energy: -428.590 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.006 local terms energy: -156.270124 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -578.538913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.538913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688990 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.001 local terms energy: -153.055355 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -568.370687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.370687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719856 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.043 local terms energy: -151.699233 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -530.403823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.403823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.376347 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -142.417 Base-Backbone interact. energy: -0.081 local terms energy: -145.494591 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -533.176401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.176401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.761934 (E_RNA) where: Base-Base interactions energy: -395.900 where: short stacking energy: -154.300 Base-Backbone interact. energy: 1.849 local terms energy: -139.710418 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -479.504945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.504945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.578366 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -123.200 Base-Backbone interact. energy: -0.130 local terms energy: -122.679525 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 4.073 (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: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -503.397598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.397598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.503805 (E_RNA) where: Base-Base interactions energy: -368.377 where: short stacking energy: -135.274 Base-Backbone interact. energy: 2.401 local terms energy: -138.528078 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -487.683850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.683850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.006598 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -139.310 Base-Backbone interact. energy: 0.900 local terms energy: -126.664567 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 2.323 (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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -592.897658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390592 (E_RNA) where: Base-Base interactions energy: -426.152 where: short stacking energy: -167.768 Base-Backbone interact. energy: 0.334 local terms energy: -167.572936 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -589.421887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.421887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643456 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.000 local terms energy: -154.782430 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -578.878036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.878036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617188 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.001 local terms energy: -155.979696 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -579.064048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.638197 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.004 local terms energy: -157.817762 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -564.064445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352715 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.006 local terms energy: -146.528430 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -534.650271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.650271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120335 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -156.566 Base-Backbone interact. energy: -1.236 local terms energy: -126.064467 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -526.751981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.751981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.009787 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.031 local terms energy: -125.340461 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -492.487844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.487844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.890674 (E_RNA) where: Base-Base interactions energy: -373.838 where: short stacking energy: -131.292 Base-Backbone interact. energy: 1.224 local terms energy: -120.276772 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -500.916930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.916930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.428469 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -135.143 Base-Backbone interact. energy: 1.789 local terms energy: -127.015114 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 6.512 (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: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -495.870643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.870643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.106412 (E_RNA) where: Base-Base interactions energy: -369.925 where: short stacking energy: -135.861 Base-Backbone interact. energy: 4.534 local terms energy: -131.715292 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -591.030068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211932 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.042 local terms energy: -158.031707 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -585.322277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568545 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.002 local terms energy: -160.221816 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -588.428674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.428674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.717241 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.000 local terms energy: -160.301993 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -569.889126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.070649 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.000 local terms energy: -156.036450 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -569.423097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706766 (E_RNA) where: Base-Base interactions energy: -418.258 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.156 local terms energy: -151.292602 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -547.914904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.914904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097935 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -152.168 Base-Backbone interact. energy: 1.373 local terms energy: -146.637853 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -515.052160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.052160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.412977 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.005 local terms energy: -136.904609 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -510.783706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.783706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.190681 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.050 local terms energy: -124.544579 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -500.097333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.097333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.061854 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -141.570 Base-Backbone interact. energy: 0.559 local terms energy: -123.463370 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -508.152528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.152528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.663589 (E_RNA) where: Base-Base interactions energy: -363.498 where: short stacking energy: -135.191 Base-Backbone interact. energy: -1.013 local terms energy: -145.152730 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -605.531064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.531064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.582271 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.002 local terms energy: -168.897552 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -586.821362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.821362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952400 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.005 local terms energy: -163.515243 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -589.565643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945483 (E_RNA) where: Base-Base interactions energy: -424.453 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.003 local terms energy: -165.488989 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -567.456519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.757981 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.049 local terms energy: -158.246205 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -550.290744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.893204 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.310 local terms energy: -156.169011 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -554.809184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584746 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -152.740 Base-Backbone interact. energy: 0.003 local terms energy: -154.754235 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -496.093061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.093061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.549707 (E_RNA) where: Base-Base interactions energy: -357.851 where: short stacking energy: -140.800 Base-Backbone interact. energy: -0.199 local terms energy: -140.499212 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -499.196380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.196380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515209 (E_RNA) where: Base-Base interactions energy: -360.571 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.684 local terms energy: -145.260096 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -505.641484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.641484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.987235 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.833 local terms energy: -124.055819 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -476.105034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.105034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.407432 (E_RNA) where: Base-Base interactions energy: -342.422 where: short stacking energy: -128.818 Base-Backbone interact. energy: -0.020 local terms energy: -136.965183 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -599.775954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.775954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068439 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.002 local terms energy: -168.001222 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -588.389030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628348 (E_RNA) where: Base-Base interactions energy: -421.202 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.001 local terms energy: -167.425284 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -580.772643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.772643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986583 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.002 local terms energy: -157.386792 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -576.456248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.456248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.728146 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.157 local terms energy: -161.686158 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -548.273577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.273577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.933220 (E_RNA) where: Base-Base interactions energy: -402.508 where: short stacking energy: -147.263 Base-Backbone interact. energy: 1.841 local terms energy: -148.266827 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -566.927924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.516256 (E_RNA) where: Base-Base interactions energy: -418.656 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.589 local terms energy: -148.271430 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -514.179048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.179048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.822744 (E_RNA) where: Base-Base interactions energy: -377.716 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.011 local terms energy: -137.095133 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -530.100678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.100678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.506792 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -144.409 Base-Backbone interact. energy: -0.635 local terms energy: -145.224744 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 1.406 (S_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: 133 Temperature: 1.300000 Total energy: -493.195652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.195652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.305541 (E_RNA) where: Base-Base interactions energy: -370.672 where: short stacking energy: -138.542 Base-Backbone interact. energy: 0.906 local terms energy: -124.540191 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -9.790 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -495.454296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.454296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.629401 (E_RNA) where: Base-Base interactions energy: -365.950 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.090 local terms energy: -130.589278 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -601.711341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.711341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.780279 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.001 local terms energy: -165.201887 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -595.516065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.516065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720874 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.001 local terms energy: -161.679386 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -579.591514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.591514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.781344 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.003 local terms energy: -143.088193 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -572.225363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.419320 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.119 local terms energy: -158.964904 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -563.563328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.563328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803122 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.001 local terms energy: -152.755317 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -539.487104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.487104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.836867 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -155.792 Base-Backbone interact. energy: 0.648 local terms energy: -134.795472 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -529.541550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.541550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.316498 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.022 local terms energy: -142.938330 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -536.577197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.577197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.045829 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.006 local terms energy: -133.370429 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -489.062117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.062117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.425753 (E_RNA) where: Base-Base interactions energy: -358.109 where: short stacking energy: -135.378 Base-Backbone interact. energy: -0.569 local terms energy: -132.747599 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 2.364 (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: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -460.872436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.872436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.766965 (E_RNA) where: Base-Base interactions energy: -335.556 where: short stacking energy: -123.155 Base-Backbone interact. energy: 0.457 local terms energy: -126.667683 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -589.302835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.302835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834633 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.086 local terms energy: -165.180049 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -576.686816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.064058 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.042 local terms energy: -155.736781 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -572.884084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.884084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002536 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.001 local terms energy: -150.529145 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -573.262291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797322 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.044 local terms energy: -159.014413 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -569.039403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.039403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225533 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -153.127 Base-Backbone interact. energy: 0.144 local terms energy: -157.015011 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -535.903279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.903279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182413 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -149.039 Base-Backbone interact. energy: 0.144 local terms energy: -133.372057 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -518.521227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.521227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.845319 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -142.820 Base-Backbone interact. energy: 0.611 local terms energy: -140.965308 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -545.342782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.342782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.889935 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.018 local terms energy: -144.983806 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -499.366968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.366968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.286580 (E_RNA) where: Base-Base interactions energy: -372.467 where: short stacking energy: -139.012 Base-Backbone interact. energy: 4.837 local terms energy: -132.656577 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -482.178837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.178837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.708536 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -139.520 Base-Backbone interact. energy: -0.075 local terms energy: -126.731533 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -590.616415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.616415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.672572 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.002 local terms energy: -157.388870 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -592.716263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956139 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.165 local terms energy: -166.271155 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -579.553550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.941326 (E_RNA) where: Base-Base interactions energy: -423.217 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.002 local terms energy: -156.722214 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -574.523290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760639 (E_RNA) where: Base-Base interactions energy: -414.868 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.041 local terms energy: -159.851775 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -579.392881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.768058 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.051 local terms energy: -159.779359 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -537.310761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.310761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.222031 (E_RNA) where: Base-Base interactions energy: -392.601 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.194 local terms energy: -145.426883 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -551.049663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.049663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.243963 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.001 local terms energy: -138.749194 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -513.946413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.946413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.876638 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -143.323 Base-Backbone interact. energy: 1.033 local terms energy: -128.406404 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -510.462730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.462730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.108734 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -136.848 Base-Backbone interact. energy: 0.565 local terms energy: -128.506624 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -461.213306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.213306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.441322 (E_RNA) where: Base-Base interactions energy: -339.065 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.182 local terms energy: -124.194619 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 2.228 (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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -594.666517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.666517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.893132 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.043 local terms energy: -167.660085 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -587.229882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.229882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.515865 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.215 local terms energy: -160.141079 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -566.815315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.175229 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.226 local terms energy: -158.308304 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -571.324920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.324920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.662067 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.001 local terms energy: -158.845415 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -571.616427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932576 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.001 local terms energy: -158.220469 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -555.200377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691906 (E_RNA) where: Base-Base interactions energy: -404.144 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.045 local terms energy: -151.664456 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -528.792045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.792045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135963 (E_RNA) where: Base-Base interactions energy: -390.484 where: short stacking energy: -142.742 Base-Backbone interact. energy: 0.080 local terms energy: -138.731514 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -505.243175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.243175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.579261 (E_RNA) where: Base-Base interactions energy: -386.093 where: short stacking energy: -137.448 Base-Backbone interact. energy: -1.328 local terms energy: -118.158865 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -504.630651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.630651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.524994 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -134.437 Base-Backbone interact. energy: 1.234 local terms energy: -120.100008 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -470.546034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.546034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.801121 (E_RNA) where: Base-Base interactions energy: -351.643 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.047 local terms energy: -122.111072 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -588.616890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927483 (E_RNA) where: Base-Base interactions energy: -432.931 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.042 local terms energy: -155.954893 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -592.395882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.091283 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.126 local terms energy: -161.575119 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -581.216864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.216864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.375198 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.000 local terms energy: -160.470162 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -556.929889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241497 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.084 local terms energy: -149.274242 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -581.925559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.925559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.148578 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.001 local terms energy: -166.547371 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -566.138196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667164 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.001 local terms energy: -150.936638 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -512.154074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.154074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634684 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -147.208 Base-Backbone interact. energy: -1.177 local terms energy: -123.513901 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -509.592269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.592269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.378592 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.464 local terms energy: -137.598429 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -520.054858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.737914 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -137.761 Base-Backbone interact. energy: -1.806 local terms energy: -143.995775 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -451.732080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.732080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.328106 (E_RNA) where: Base-Base interactions energy: -331.285 where: short stacking energy: -125.435 Base-Backbone interact. energy: 0.101 local terms energy: -124.143629 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -596.833761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.833761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.974380 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.123 local terms energy: -165.297252 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -580.139660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.139660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588589 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.002 local terms energy: -160.529228 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -583.208832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420822 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.001 local terms energy: -151.798420 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -573.139606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.139606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438841 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.000 local terms energy: -158.041784 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -561.281722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.281722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504137 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.239 local terms energy: -142.713683 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -574.781579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118223 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.230 local terms energy: -151.616017 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -527.414610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.414610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.531616 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -146.485 Base-Backbone interact. energy: 3.978 local terms energy: -137.557445 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -512.772143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.772143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.896633 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -145.845 Base-Backbone interact. energy: 0.199 local terms energy: -131.929562 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -522.150230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.150230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.612982 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -135.600 Base-Backbone interact. energy: -1.229 local terms energy: -145.708410 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -421.861158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.861158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.854985 (E_RNA) where: Base-Base interactions energy: -312.957 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.214 local terms energy: -111.684021 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -600.468463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631136 (E_RNA) where: Base-Base interactions energy: -436.023 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.002 local terms energy: -164.606172 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -588.024793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446080 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -160.401 Base-Backbone interact. energy: 0.754 local terms energy: -164.342650 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -586.863973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273029 (E_RNA) where: Base-Base interactions energy: -426.501 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.002 local terms energy: -160.769392 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -568.933405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100246 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.001 local terms energy: -153.890192 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -573.986252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197061 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.000 local terms energy: -161.867658 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -567.496592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.766892 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.022 local terms energy: -150.432529 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -520.883961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.883961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.568283 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -142.120 Base-Backbone interact. energy: -0.403 local terms energy: -148.799878 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -514.722786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.722786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.353792 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -139.684 Base-Backbone interact. energy: 0.079 local terms energy: -133.735980 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -505.723988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.723988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.193346 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -129.744 Base-Backbone interact. energy: -0.002 local terms energy: -142.811222 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -501.726650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.726650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.964454 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -144.729 Base-Backbone interact. energy: 0.968 local terms energy: -126.465732 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -587.360516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.360516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546220 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.002 local terms energy: -156.795350 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -593.496301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.716743 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.001 local terms energy: -161.076376 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -588.594788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.594788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797938 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.001 local terms energy: -157.310591 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -580.297327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481661 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.004 local terms energy: -161.289900 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -574.587174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.828612 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.096 local terms energy: -159.828070 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -557.608996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.864481 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -157.663 Base-Backbone interact. energy: 0.354 local terms energy: -148.125455 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -522.295240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.295240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755999 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.403 local terms energy: -140.554474 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -519.151182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.151182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.903466 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -150.054 Base-Backbone interact. energy: 1.732 local terms energy: -122.628703 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -487.104706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.104706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.833288 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -133.683 Base-Backbone interact. energy: -0.355 local terms energy: -121.173679 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -514.887089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.887089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.434027 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -149.490 Base-Backbone interact. energy: 3.242 local terms energy: -124.697198 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -596.088183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.088183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555147 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -172.120 Base-Backbone interact. energy: 0.981 local terms energy: -163.531867 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -573.537459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800725 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.296 local terms energy: -147.346690 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -591.429452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.429452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.780299 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.000 local terms energy: -166.310427 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -587.357548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408295 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.001 local terms energy: -158.601269 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -562.431503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.767010 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -151.011 Base-Backbone interact. energy: -0.051 local terms energy: -165.893822 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -567.780021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.780021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991986 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.002 local terms energy: -148.733018 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -524.120110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.120110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.229407 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.524 local terms energy: -129.809466 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -526.330650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.330650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.901998 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -145.952 Base-Backbone interact. energy: -0.331 local terms energy: -128.222176 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -499.380112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.380112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.276098 (E_RNA) where: Base-Base interactions energy: -375.989 where: short stacking energy: -136.096 Base-Backbone interact. energy: 0.650 local terms energy: -124.937500 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -468.279497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.279497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.576307 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.188 local terms energy: -113.136948 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -601.230491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627683 (E_RNA) where: Base-Base interactions energy: -434.822 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.041 local terms energy: -166.763984 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -594.401454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.765195 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.004 local terms energy: -164.578195 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -574.798563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.798563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.091545 (E_RNA) where: Base-Base interactions energy: -429.537 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.001 local terms energy: -145.691145 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -575.999476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.999476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594424 (E_RNA) where: Base-Base interactions energy: -415.807 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.003 local terms energy: -160.785205 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -571.545430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.545430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.892002 (E_RNA) where: Base-Base interactions energy: -415.804 where: short stacking energy: -157.516 Base-Backbone interact. energy: 0.049 local terms energy: -156.137275 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -539.049625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.049625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.653179 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -149.835 Base-Backbone interact. energy: 0.634 local terms energy: -141.234698 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -561.672311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.875499 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.001 local terms energy: -149.439665 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -524.483823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.483823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636058 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -144.629 Base-Backbone interact. energy: -0.216 local terms energy: -130.978627 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -509.129754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.129754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.221310 (E_RNA) where: Base-Base interactions energy: -379.133 where: short stacking energy: -146.283 Base-Backbone interact. energy: 1.206 local terms energy: -132.294902 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -478.572965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.572965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.794889 (E_RNA) where: Base-Base interactions energy: -370.660 where: short stacking energy: -137.449 Base-Backbone interact. energy: 3.343 local terms energy: -112.477719 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -604.377669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.377669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695402 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.002 local terms energy: -167.881500 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -593.617481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.841291 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.579 local terms energy: -164.254481 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -583.360279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.360279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.580877 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.001 local terms energy: -159.977869 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -579.720401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163282 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.041 local terms energy: -152.918684 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -561.893456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.893456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.413800 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.416 local terms energy: -146.274768 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -530.056215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.056215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.714864 (E_RNA) where: Base-Base interactions energy: -396.979 where: short stacking energy: -145.381 Base-Backbone interact. energy: -1.055 local terms energy: -132.680643 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -544.883518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.396307 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.001 local terms energy: -128.862464 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -521.398363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.398363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.816117 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -148.697 Base-Backbone interact. energy: 1.881 local terms energy: -126.738087 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -450.631931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.631931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.435883 (E_RNA) where: Base-Base interactions energy: -335.379 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.021 local terms energy: -124.035918 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 8.804 (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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -495.982053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.982053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.636905 (E_RNA) where: Base-Base interactions energy: -362.885 where: short stacking energy: -144.627 Base-Backbone interact. energy: 0.067 local terms energy: -133.818929 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -599.781278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.781278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.069825 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.001 local terms energy: -171.949217 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -587.597892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.597892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.960589 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.001 local terms energy: -165.396421 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -579.763918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.763918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074389 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.002 local terms energy: -156.472586 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -574.134342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.391783 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.112178 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -565.801904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.034526 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.005 local terms energy: -150.594173 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -558.921789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.309532 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.156 local terms energy: -148.245528 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -537.146042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.146042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.572569 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -141.965 Base-Backbone interact. energy: 4.465 local terms energy: -150.229329 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -519.095182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.095182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049181 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.978 local terms energy: -132.259390 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -481.055262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.055262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.975280 (E_RNA) where: Base-Base interactions energy: -368.004 where: short stacking energy: -137.355 Base-Backbone interact. energy: 1.906 local terms energy: -116.877298 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -494.859272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.859272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.840064 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -136.920 Base-Backbone interact. energy: 3.473 local terms energy: -118.483122 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -595.455668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.455668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.782583 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.002 local terms energy: -160.747976 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -590.160869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.160869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528951 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.005 local terms energy: -162.481400 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -581.649307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.921407 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.002 local terms energy: -157.246210 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -577.834434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.001124 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.009 local terms energy: -153.713056 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -564.123155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683186 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.002 local terms energy: -146.344781 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -556.802642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.093696 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.000 local terms energy: -142.015776 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -520.449074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.449074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.852012 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -141.814 Base-Backbone interact. energy: 0.621 local terms energy: -135.129632 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -542.527960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.527960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.100632 (E_RNA) where: Base-Base interactions energy: -399.146 where: short stacking energy: -148.535 Base-Backbone interact. energy: 3.080 local terms energy: -147.035001 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -504.540568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.540568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.013464 (E_RNA) where: Base-Base interactions energy: -369.549 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.342 local terms energy: -137.122738 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -503.981354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.981354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.835277 (E_RNA) where: Base-Base interactions energy: -375.190 where: short stacking energy: -140.184 Base-Backbone interact. energy: 0.175 local terms energy: -131.991390 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -592.088146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.088146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.289934 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.001 local terms energy: -164.170271 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -584.610880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004881 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.281 local terms energy: -158.535332 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -585.731983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.731983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.439351 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.000 local terms energy: -163.982965 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -572.881035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033395 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.001 local terms energy: -148.303359 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -556.896519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.896519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456438 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.014 local terms energy: -147.697909 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -533.159319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.159319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.992360 (E_RNA) where: Base-Base interactions energy: -405.246 where: short stacking energy: -150.248 Base-Backbone interact. energy: 0.137 local terms energy: -130.883115 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -566.401429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700911 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.012 local terms energy: -155.901323 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -525.601113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.601113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.626251 (E_RNA) where: Base-Base interactions energy: -391.375 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.054 local terms energy: -135.196469 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -504.054450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.054450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.950407 (E_RNA) where: Base-Base interactions energy: -382.435 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.087 local terms energy: -122.428151 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -497.791251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.791251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.309844 (E_RNA) where: Base-Base interactions energy: -374.982 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.638 local terms energy: -124.149397 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -593.745944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.745944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000700 (E_RNA) where: Base-Base interactions energy: -425.582 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.000 local terms energy: -168.418760 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -588.987294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.987294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185254 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.045 local terms energy: -162.578515 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -578.073588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.073588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.549956 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.003 local terms energy: -163.027944 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -579.494123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.882308 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.290 local terms energy: -156.730098 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -564.375322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.375322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657400 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.002 local terms energy: -151.571095 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -534.937728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.308301 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -141.019 Base-Backbone interact. energy: 2.985 local terms energy: -145.310205 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -562.099998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.473968 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -158.609 Base-Backbone interact. energy: 0.616 local terms energy: -156.958042 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -513.899456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.899456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.911158 (E_RNA) where: Base-Base interactions energy: -371.869 where: short stacking energy: -135.889 Base-Backbone interact. energy: 1.639 local terms energy: -144.681396 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -499.433562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.433562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479833 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.845 local terms energy: -133.912546 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -533.235059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.235059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.447830 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.001 local terms energy: -143.891411 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -595.501062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907780 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.001 local terms energy: -164.721305 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -592.842714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.092755 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.000 local terms energy: -169.796738 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -586.233242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345241 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.002 local terms energy: -163.534333 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -573.735349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797299 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.463 local terms energy: -151.991619 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -565.191703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602756 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -162.247 Base-Backbone interact. energy: 1.012 local terms energy: -155.622794 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -565.360092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.692158 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -156.868 Base-Backbone interact. energy: 0.121 local terms energy: -153.154425 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -534.192485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.192485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.711096 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -141.940 Base-Backbone interact. energy: 2.660 local terms energy: -145.590843 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -508.162607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.162607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.860397 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -143.200 Base-Backbone interact. energy: 0.066 local terms energy: -123.470406 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -512.559566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.559566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.106079 (E_RNA) where: Base-Base interactions energy: -387.502 where: short stacking energy: -144.088 Base-Backbone interact. energy: 1.242 local terms energy: -126.845616 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -539.866651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.866651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.247075 (E_RNA) where: Base-Base interactions energy: -404.825 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.001 local terms energy: -135.420966 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -590.697123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.697123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974384 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.044 local terms energy: -159.371140 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -587.234099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.539882 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.322 local terms energy: -164.313721 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -580.439291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.972696 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.001 local terms energy: -162.942086 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -590.809908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.323160 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.009 local terms energy: -159.167115 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -567.927920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.927920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135805 (E_RNA) where: Base-Base interactions energy: -415.797 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.000 local terms energy: -152.338337 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -555.433676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.433676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077861 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.015 local terms energy: -149.884438 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -525.501220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.501220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.761009 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -143.917 Base-Backbone interact. energy: 4.646 local terms energy: -129.002201 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -520.251182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.251182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.595603 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -139.585 Base-Backbone interact. energy: 3.168 local terms energy: -131.439890 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -545.263662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.263662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.519848 (E_RNA) where: Base-Base interactions energy: -412.191 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.005 local terms energy: -133.323723 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -504.481193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.481193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.252358 (E_RNA) where: Base-Base interactions energy: -364.153 where: short stacking energy: -128.383 Base-Backbone interact. energy: 4.265 local terms energy: -145.365016 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -596.743977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.743977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872852 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.044 local terms energy: -159.003715 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -589.256318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499603 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.001 local terms energy: -155.855087 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -568.128691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.502270 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.341 local terms energy: -149.131678 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -575.338862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.338862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624162 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.198 local terms energy: -153.092838 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -575.109230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.109230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.461625 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.156 local terms energy: -167.678247 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -575.605834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865964 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.000 local terms energy: -155.545236 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -517.191653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.191653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.212165 (E_RNA) where: Base-Base interactions energy: -389.800 where: short stacking energy: -142.480 Base-Backbone interact. energy: -0.232 local terms energy: -128.180502 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -538.517204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.517204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.966043 (E_RNA) where: Base-Base interactions energy: -394.705 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.003 local terms energy: -144.258320 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -516.540020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.540020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381895 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -143.739 Base-Backbone interact. energy: 3.062 local terms energy: -132.353053 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -505.298043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.298043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.718630 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -137.157 Base-Backbone interact. energy: -0.415 local terms energy: -128.266162 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -605.312843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.312843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.685217 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.001 local terms energy: -167.848830 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -595.709637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013175 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.003 local terms energy: -166.607663 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -574.979565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.979565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.242499 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.238 local terms energy: -161.385800 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -571.052958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.376854 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.000 local terms energy: -150.330415 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -562.974658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.974658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.956608 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.042 local terms energy: -159.301978 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -555.708621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.708621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.528444 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.004 local terms energy: -154.070158 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -538.418322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.418322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.800751 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -148.735 Base-Backbone interact. energy: 3.236 local terms energy: -145.673009 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -543.293255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.293255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922225 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.003 local terms energy: -147.313354 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -511.514270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.514270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608175 (E_RNA) where: Base-Base interactions energy: -376.861 where: short stacking energy: -142.779 Base-Backbone interact. energy: 2.632 local terms energy: -138.379644 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -508.774569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.215428 (E_RNA) where: Base-Base interactions energy: -382.725 where: short stacking energy: -149.819 Base-Backbone interact. energy: 4.502 local terms energy: -132.991785 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -602.477709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.539956 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.003 local terms energy: -167.590658 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -597.881006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.046698 (E_RNA) where: Base-Base interactions energy: -431.008 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.001 local terms energy: -167.037727 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -573.050674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.050674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159581 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.000 local terms energy: -156.642655 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -574.464702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.698189 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.001 local terms energy: -146.859188 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -567.064056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113439 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -159.877 Base-Backbone interact. energy: 0.406 local terms energy: -154.330595 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -554.388646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.388646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.023393 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.002 local terms energy: -144.688234 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -513.911477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.911477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.987163 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -146.264 Base-Backbone interact. energy: 1.467 local terms energy: -130.585831 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -521.890517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.890517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405231 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.123 local terms energy: -126.116930 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -519.273885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.273885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.933131 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -148.961 Base-Backbone interact. energy: 2.930 local terms energy: -121.948494 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -505.211323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.211323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149935 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -132.276 Base-Backbone interact. energy: 2.242 local terms energy: -145.833816 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 2.939 (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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -599.630143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.630143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.845277 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.000 local terms energy: -162.609777 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -594.995096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.995096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.143762 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.124 local terms energy: -163.715889 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -578.759511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.976087 (E_RNA) where: Base-Base interactions energy: -420.115 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.016 local terms energy: -158.845045 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -575.784773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115302 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.010 local terms energy: -162.051174 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -576.289806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631880 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.001 local terms energy: -155.039656 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -562.145672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458535 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -156.556 Base-Backbone interact. energy: 0.142 local terms energy: -151.457353 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -559.366516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491150 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.004 local terms energy: -145.100920 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -522.517513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.517513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.913058 (E_RNA) where: Base-Base interactions energy: -382.101 where: short stacking energy: -145.115 Base-Backbone interact. energy: -2.038 local terms energy: -140.461700 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -498.826014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.826014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.412489 (E_RNA) where: Base-Base interactions energy: -371.850 where: short stacking energy: -137.650 Base-Backbone interact. energy: 0.525 local terms energy: -129.088164 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -505.548852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.548852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.462536 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -143.073 Base-Backbone interact. energy: 0.874 local terms energy: -117.782414 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -599.234492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.234492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.510680 (E_RNA) where: Base-Base interactions energy: -430.299 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.004 local terms energy: -169.207780 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -584.933406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.933406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.137949 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.044 local terms energy: -158.526247 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -576.535482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102253 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.002 local terms energy: -157.725866 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -581.106533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.106533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.365792 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.000 local terms energy: -163.348203 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -564.238897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.238897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.700885 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -162.829 Base-Backbone interact. energy: -1.182 local terms energy: -151.681730 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -549.130752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.130752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.448612 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.001 local terms energy: -149.369395 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -551.012249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.012249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424668 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.000 local terms energy: -147.115621 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -517.484942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.484942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.080428 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -143.755 Base-Backbone interact. energy: -2.215 local terms energy: -139.998503 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -515.774357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.774357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.372927 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.835 local terms energy: -128.370903 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -491.314111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.314111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938007 (E_RNA) where: Base-Base interactions energy: -363.030 where: short stacking energy: -128.463 Base-Backbone interact. energy: -0.720 local terms energy: -129.187615 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -590.831089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.003697 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.124 local terms energy: -165.254066 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -595.776107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.776107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.178575 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.468 local terms energy: -161.366214 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -583.956944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.956944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172550 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.001 local terms energy: -161.786322 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -574.872258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.872258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043978 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.310 local terms energy: -152.824831 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -559.168319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.168319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.395846 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.004 local terms energy: -145.572777 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -562.711169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210472 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.001 local terms energy: -148.359879 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -550.466839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.466839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.210678 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.632 local terms energy: -144.063412 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -524.999598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.999598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.040669 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -142.977 Base-Backbone interact. energy: 4.713 local terms energy: -137.867249 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -488.327288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.327288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.047892 (E_RNA) where: Base-Base interactions energy: -370.238 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.842 local terms energy: -117.967340 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -495.672834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.672834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.254745 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -142.541 Base-Backbone interact. energy: 0.601 local terms energy: -128.948422 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -592.811541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114937 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.007 local terms energy: -162.797597 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -590.501097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601662 (E_RNA) where: Base-Base interactions energy: -423.457 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.041 local terms energy: -167.103073 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -586.377315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519241 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.575 local terms energy: -159.506868 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -585.135004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.554575 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.001 local terms energy: -160.726688 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -562.279805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.279805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819457 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.001 local terms energy: -147.816413 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -553.742409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.742409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.197612 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.198 local terms energy: -152.356872 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -542.024753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.024753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.167521 (E_RNA) where: Base-Base interactions energy: -405.625 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.206 local terms energy: -136.336636 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -509.183397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.183397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.910930 (E_RNA) where: Base-Base interactions energy: -386.988 where: short stacking energy: -144.741 Base-Backbone interact. energy: 5.623 local terms energy: -128.544997 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -508.676904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.676904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.576634 (E_RNA) where: Base-Base interactions energy: -370.185 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.740 local terms energy: -139.651559 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -510.821024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.775453 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -149.513 Base-Backbone interact. energy: 0.748 local terms energy: -115.302491 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -589.835267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596917 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.006 local terms energy: -165.693309 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -585.624927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.624927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071784 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.016 local terms energy: -151.544116 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -592.110186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401499 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.125 local terms energy: -164.915587 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -567.589176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.589176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817879 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.631 local terms energy: -149.654598 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -566.955091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.955091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.606987 (E_RNA) where: Base-Base interactions energy: -419.444 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.002 local terms energy: -148.160756 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -563.116620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.116620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723614 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.312 local terms energy: -155.473150 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -552.905157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.905157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.129988 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.503 local terms energy: -151.190377 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -507.754546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.754546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.174051 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -138.272 Base-Backbone interact. energy: -0.227 local terms energy: -132.209670 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -508.882090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.882090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.751902 (E_RNA) where: Base-Base interactions energy: -371.451 where: short stacking energy: -130.910 Base-Backbone interact. energy: -0.291 local terms energy: -138.009988 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -518.060829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.060829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.921204 (E_RNA) where: Base-Base interactions energy: -378.472 where: short stacking energy: -143.103 Base-Backbone interact. energy: 1.951 local terms energy: -145.064110 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -594.776528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.776528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930759 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.002 local terms energy: -164.703318 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -588.218150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510387 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.000 local terms energy: -166.009961 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -580.270548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569180 (E_RNA) where: Base-Base interactions energy: -417.570 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.206 local terms energy: -162.792524 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -579.593104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.593104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916866 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.000 local terms energy: -159.216781 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -563.784214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147638 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.001 local terms energy: -151.541610 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -556.606731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.606731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109895 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.047 local terms energy: -142.012495 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -563.868650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.868650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.547230 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.001 local terms energy: -153.486900 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -515.084997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.084997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.107386 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -133.490 Base-Backbone interact. energy: 0.538 local terms energy: -143.803958 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -500.108060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.108060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.578479 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -137.509 Base-Backbone interact. energy: 2.586 local terms energy: -120.770321 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -504.834204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.834204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.926478 (E_RNA) where: Base-Base interactions energy: -377.394 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.245 local terms energy: -134.405454 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -595.575621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721541 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.128 local terms energy: -168.066003 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -590.858872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110067 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.042 local terms energy: -166.523329 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -585.754791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.923935 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.002 local terms energy: -157.029465 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -571.784426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.065997 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.002 local terms energy: -151.965494 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -577.505645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200591 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.061 local terms energy: -149.181124 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -566.793836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.793836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.370714 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.001 local terms energy: -146.634878 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -505.785676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.785676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.535565 (E_RNA) where: Base-Base interactions energy: -366.090 where: short stacking energy: -139.026 Base-Backbone interact. energy: 1.807 local terms energy: -143.901420 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -550.112340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.112340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.636419 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.001 local terms energy: -150.102791 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -507.742313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.742313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.203468 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.517 local terms energy: -123.736892 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -508.149789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.149789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.477529 (E_RNA) where: Base-Base interactions energy: -379.917 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.028 local terms energy: -129.533004 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -596.544386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767336 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.003 local terms energy: -168.175331 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -584.815783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.815783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955890 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.003 local terms energy: -149.906673 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -591.009370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381445 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.000 local terms energy: -171.807673 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -583.921644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039048 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.049 local terms energy: -158.817855 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -569.492196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.792270 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.045 local terms energy: -154.985607 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -517.476674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.476674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.734191 (E_RNA) where: Base-Base interactions energy: -381.909 where: short stacking energy: -137.621 Base-Backbone interact. energy: -0.085 local terms energy: -138.740311 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 3.258 (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: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -563.737527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.041209 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.001 local terms energy: -156.796297 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -530.785519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.785519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.613422 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.942 local terms energy: -131.374800 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -539.108377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.108377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.604005 (E_RNA) where: Base-Base interactions energy: -388.373 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.002 local terms energy: -151.228645 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -497.324595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.324595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875576 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.742 local terms energy: -118.964614 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -597.847360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.847360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.056416 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.000 local terms energy: -163.712943 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -596.332452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.332452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.526318 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.003 local terms energy: -165.477180 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -587.599792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.599792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884133 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.002 local terms energy: -166.717436 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -585.559212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004183 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.001 local terms energy: -162.633450 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -530.039828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.039828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.066286 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -141.857 Base-Backbone interact. energy: 0.149 local terms energy: -153.709933 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -575.583489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.583489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170511 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.002 local terms energy: -158.496160 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -556.240968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.240968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705362 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.004 local terms energy: -144.645111 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -526.579713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.579713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.041238 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.327 local terms energy: -148.819459 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -537.824389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.712321 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.241 local terms energy: -139.056718 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -471.088961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.088961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.457845 (E_RNA) where: Base-Base interactions energy: -352.685 where: short stacking energy: -131.401 Base-Backbone interact. energy: 1.639 local terms energy: -126.412498 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 6.369 (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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -588.658302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779959 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.003 local terms energy: -160.950625 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -585.053829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297853 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.008 local terms energy: -167.561368 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -589.111631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.111631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464874 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.042 local terms energy: -165.054230 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -578.838015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.838015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201981 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.034 local terms energy: -153.184288 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -528.288943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.288943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.839302 (E_RNA) where: Base-Base interactions energy: -385.343 where: short stacking energy: -150.038 Base-Backbone interact. energy: 2.504 local terms energy: -147.999852 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -568.951644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368189 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.000 local terms energy: -148.284107 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -551.594476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215232 (E_RNA) where: Base-Base interactions energy: -414.882 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.001 local terms energy: -137.332290 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -550.739302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152561 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.215 local terms energy: -141.497368 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -509.195969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.324047 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -137.395 Base-Backbone interact. energy: 0.315 local terms energy: -123.897546 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -509.141036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.141036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.877434 (E_RNA) where: Base-Base interactions energy: -379.629 where: short stacking energy: -132.442 Base-Backbone interact. energy: 3.562 local terms energy: -134.810228 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -594.254726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441415 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.291 local terms energy: -171.584180 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -598.488054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.488054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.732942 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.005 local terms energy: -162.832164 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -591.117945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.117945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440489 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.122 local terms energy: -164.694820 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -579.332208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.403186 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.001 local terms energy: -154.272697 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -554.155424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.155424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.353153 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.001 local terms energy: -148.652198 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -517.261088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.938101 (E_RNA) where: Base-Base interactions energy: -388.623 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.287 local terms energy: -131.028179 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 2.677 (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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -550.293358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.801054 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.001 local terms energy: -146.305677 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -545.743029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.743029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189008 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.006 local terms energy: -140.367168 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -505.788611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.788611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.268730 (E_RNA) where: Base-Base interactions energy: -381.900 where: short stacking energy: -135.971 Base-Backbone interact. energy: -0.396 local terms energy: -124.443400 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -509.602023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.602023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.199638 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -142.092 Base-Backbone interact. energy: 0.278 local terms energy: -136.672694 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -596.376508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682528 (E_RNA) where: Base-Base interactions energy: -429.040 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.001 local terms energy: -167.641667 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -594.453460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791893 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.002 local terms energy: -161.095060 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -589.893875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.893875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.195241 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.003 local terms energy: -167.209335 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -575.346690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.346690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626684 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.002 local terms energy: -157.043660 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -579.561428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.561428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889522 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.283 local terms energy: -154.701733 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -575.646433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.741638 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.156 local terms energy: -147.042523 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -503.507360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.507360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.779950 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.872 local terms energy: -139.462670 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 3.273 (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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -548.205510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.368234 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.071 local terms energy: -149.262203 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -513.472760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.472760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.964504 (E_RNA) where: Base-Base interactions energy: -380.840 where: short stacking energy: -133.092 Base-Backbone interact. energy: 3.328 local terms energy: -136.453134 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -498.454003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.454003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.243342 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -142.119 Base-Backbone interact. energy: 1.914 local terms energy: -131.493275 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -601.972288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311900 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.212 local terms energy: -168.002291 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -588.989127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.989127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.288809 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.632 local terms energy: -163.592262 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -563.340320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.340320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852285 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.173 local terms energy: -142.216936 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -570.190338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629909 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.042 local terms energy: -160.402414 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -562.924131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.924131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418343 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.575 local terms energy: -151.550796 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -563.060840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.060840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188976 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.004 local terms energy: -158.142262 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -547.966319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.966319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.088628 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -155.028 Base-Backbone interact. energy: 1.906 local terms energy: -137.951154 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -505.600006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.600006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.319460 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -141.612 Base-Backbone interact. energy: 0.779 local terms energy: -125.407803 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -525.149382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.149382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.063702 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.686 local terms energy: -128.197340 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -504.682321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.682321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.476703 (E_RNA) where: Base-Base interactions energy: -382.010 where: short stacking energy: -143.303 Base-Backbone interact. energy: -1.462 local terms energy: -122.009588 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -594.670958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923436 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.005 local terms energy: -167.489415 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -575.462415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.462415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840080 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.001 local terms energy: -148.553682 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -575.686731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.686731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.920404 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.017 local terms energy: -160.840315 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -572.368887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456453 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.000 local terms energy: -152.814340 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -571.594709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.306912 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.000 local terms energy: -152.118094 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -548.144268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.466154 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.492 local terms energy: -149.113886 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -550.706946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.706946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.306332 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.291 local terms energy: -140.186646 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -489.866673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.867242 (E_RNA) where: Base-Base interactions energy: -361.252 where: short stacking energy: -132.871 Base-Backbone interact. energy: 1.424 local terms energy: -131.038773 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -509.290817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.290817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.653230 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.985 local terms energy: -134.086451 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -496.264077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.264077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656597 (E_RNA) where: Base-Base interactions energy: -377.940 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.583 local terms energy: -122.133683 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -601.919846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126005 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.124 local terms energy: -167.413649 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -593.290467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.290467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478303 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.000 local terms energy: -162.130420 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -580.397661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642702 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.005 local terms energy: -167.166473 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -578.554704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.554704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.780355 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.003 local terms energy: -155.162551 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -571.367251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.745152 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.000 local terms energy: -156.866483 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -554.776307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.009877 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.001 local terms energy: -151.597061 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -551.650061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.650061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.246167 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.293 local terms energy: -145.416058 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -506.857562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.857562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.814561 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -146.583 Base-Backbone interact. energy: 1.567 local terms energy: -127.182407 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -506.534056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.534056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.364555 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -143.724 Base-Backbone interact. energy: 3.388 local terms energy: -127.361947 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -496.264624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.264624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.101952 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -144.295 Base-Backbone interact. energy: 8.192 local terms energy: -113.582742 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -595.628894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.628894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976769 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.333 local terms energy: -158.525866 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -598.665488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.665488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811335 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.001 local terms energy: -164.225307 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -580.705455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.705455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052814 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.001 local terms energy: -159.585409 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -577.711903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887967 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.002 local terms energy: -159.241366 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -556.916207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.916207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.173082 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.002 local terms energy: -144.489545 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -550.217569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.217569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.864037 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.052 local terms energy: -143.936808 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -546.627538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.627538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683825 (E_RNA) where: Base-Base interactions energy: -408.844 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.042 local terms energy: -137.797830 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -486.600029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.600029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.295135 (E_RNA) where: Base-Base interactions energy: -353.261 where: short stacking energy: -133.834 Base-Backbone interact. energy: 0.843 local terms energy: -139.876608 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -479.008543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.008543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276516 (E_RNA) where: Base-Base interactions energy: -357.871 where: short stacking energy: -130.440 Base-Backbone interact. energy: -1.026 local terms energy: -123.379958 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -508.375528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.375528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.186725 (E_RNA) where: Base-Base interactions energy: -385.440 where: short stacking energy: -144.065 Base-Backbone interact. energy: 3.361 local terms energy: -127.107723 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -599.743412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848101 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.124 local terms energy: -170.310630 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -584.902370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.269135 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.124 local terms energy: -162.052475 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -583.271129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.271129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656106 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.001 local terms energy: -161.372403 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.385 (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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -571.546239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.546239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820328 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.004 local terms energy: -152.077027 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -569.033075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.757739 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.001 local terms energy: -152.824284 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -550.031183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.031183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400808 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.007 local terms energy: -142.363673 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -552.091533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.091533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.613905 (E_RNA) where: Base-Base interactions energy: -409.177 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.001 local terms energy: -143.435529 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -515.622124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.622124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.798994 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -141.049 Base-Backbone interact. energy: 1.229 local terms energy: -138.749882 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -510.243913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.243913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.898111 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -139.581 Base-Backbone interact. energy: -0.416 local terms energy: -133.273759 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -492.501856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.501856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.508644 (E_RNA) where: Base-Base interactions energy: -380.480 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.510 local terms energy: -113.015033 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -602.070261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.315859 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.001 local terms energy: -171.863074 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -581.884702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.884702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282140 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.281 local terms energy: -152.481178 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -582.362978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.986785 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.293 local terms energy: -161.744803 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -578.173891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.498188 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.006 local terms energy: -160.679709 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -566.974508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136702 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.123 local terms energy: -151.612588 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -557.468757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.468757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.680140 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.002 local terms energy: -143.281687 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -558.170301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.616944 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.004 local terms energy: -139.865310 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -512.028372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.028372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.256470 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -141.936 Base-Backbone interact. energy: -0.307 local terms energy: -124.367868 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -482.814412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.814412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.422660 (E_RNA) where: Base-Base interactions energy: -356.761 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.035 local terms energy: -128.626898 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -483.811511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.811511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.833555 (E_RNA) where: Base-Base interactions energy: -348.440 where: short stacking energy: -131.790 Base-Backbone interact. energy: 0.864 local terms energy: -137.353679 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 1.022 (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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -595.591293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822822 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.652 local terms energy: -167.485833 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -584.626866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.047593 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.011 local terms energy: -162.457676 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -586.822114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.822114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328733 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.240 local terms energy: -160.187608 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.200510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485832 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.619 local terms energy: -164.175118 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -571.215485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.336014 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.001 local terms energy: -148.397257 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -552.849989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.849989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820334 (E_RNA) where: Base-Base interactions energy: -408.672 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.039 local terms energy: -145.109215 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -526.272327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.272327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754387 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -147.596 Base-Backbone interact. energy: 1.658 local terms energy: -130.993323 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -537.263676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.263676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.657648 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.159 local terms energy: -133.880942 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -496.180266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.180266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.297567 (E_RNA) where: Base-Base interactions energy: -367.206 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.152 local terms energy: -131.938815 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -486.567842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.567842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.778020 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -137.766 Base-Backbone interact. energy: 4.810 local terms energy: -134.441941 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 2.210 (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: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -595.437509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.842287 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.179 local terms energy: -164.586086 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -597.004144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.004144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.271287 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -166.268840 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -584.917177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.917177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893025 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.591 local terms energy: -161.220963 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -571.876987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.876987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.306811 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.004 local terms energy: -150.077661 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -575.298684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.298684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664650 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.000 local terms energy: -152.302002 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -531.628037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.628037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.595059 (E_RNA) where: Base-Base interactions energy: -394.508 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.412 local terms energy: -137.674918 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -570.744777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304113 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.375 local terms energy: -150.729791 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -522.801639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.801639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.281063 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.003 local terms energy: -133.565431 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -495.427164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.427164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.111657 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -142.692 Base-Backbone interact. energy: 2.431 local terms energy: -121.625710 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -471.994560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.994560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.283203 (E_RNA) where: Base-Base interactions energy: -349.187 where: short stacking energy: -131.544 Base-Backbone interact. energy: 2.172 local terms energy: -128.267807 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -602.721696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.098402 (E_RNA) where: Base-Base interactions energy: -430.851 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.002 local terms energy: -172.245456 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -595.294968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.294968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.538096 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.001 local terms energy: -167.699933 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -565.864819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.864819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088977 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.037 local terms energy: -145.889225 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -572.425069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.691717 (E_RNA) where: Base-Base interactions energy: -421.381 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.006 local terms energy: -151.304836 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -570.478139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.478139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.957518 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.001 local terms energy: -152.567459 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -529.934285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677111 (E_RNA) where: Base-Base interactions energy: -383.267 where: short stacking energy: -142.617 Base-Backbone interact. energy: 0.548 local terms energy: -147.958275 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -529.303432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.303432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.722889 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.053 local terms energy: -145.899197 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -546.811581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.932678 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.575 local terms energy: -146.560188 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -494.873194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.544831 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -133.850 Base-Backbone interact. energy: -0.265 local terms energy: -137.656123 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -470.860959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.860959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.606810 (E_RNA) where: Base-Base interactions energy: -347.629 where: short stacking energy: -128.212 Base-Backbone interact. energy: 0.768 local terms energy: -125.949102 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -597.684045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.684045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.798790 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.001 local terms energy: -167.054749 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -595.723339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.723339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.250152 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.122 local terms energy: -164.067861 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -583.599273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781150 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.003 local terms energy: -157.767202 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -570.131492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.220774 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -159.139 Base-Backbone interact. energy: 0.128 local terms energy: -152.785150 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -566.579993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251351 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.123 local terms energy: -143.434574 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -556.885798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.885798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208899 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.001 local terms energy: -150.654539 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -526.336058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934234 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.141 local terms energy: -141.343081 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -554.998888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.998888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.337905 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.001 local terms energy: -143.829416 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -477.440028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.440028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.780457 (E_RNA) where: Base-Base interactions energy: -352.433 where: short stacking energy: -122.527 Base-Backbone interact. energy: 0.280 local terms energy: -126.648557 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -493.428312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.428312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.830528 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -137.048 Base-Backbone interact. energy: -0.428 local terms energy: -120.608926 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -599.482598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.482598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.844564 (E_RNA) where: Base-Base interactions energy: -426.110 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.000 local terms energy: -173.734552 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -586.213479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.213479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751698 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.000 local terms energy: -162.892539 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -583.324289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.324289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.447251 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.000 local terms energy: -156.981221 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -571.332665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.332665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587980 (E_RNA) where: Base-Base interactions energy: -414.967 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.023 local terms energy: -156.597980 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -568.922514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.922514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.260484 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.044 local terms energy: -156.465181 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -551.372201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.372201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.806217 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.005 local terms energy: -144.780700 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -568.775074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.775074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325740 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.000 local terms energy: -143.876720 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -523.445022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.445022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.687482 (E_RNA) where: Base-Base interactions energy: -389.848 where: short stacking energy: -145.771 Base-Backbone interact. energy: 0.996 local terms energy: -135.835398 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -495.834031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.834031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.312407 (E_RNA) where: Base-Base interactions energy: -364.752 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.710 local terms energy: -132.600489 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -455.734030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.539297 (E_RNA) where: Base-Base interactions energy: -332.203 where: short stacking energy: -116.025 Base-Backbone interact. energy: -0.667 local terms energy: -126.669267 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -597.357180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659334 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.001 local terms energy: -165.076660 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -587.686626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197545 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -157.969851 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -587.417888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.417888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545407 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.054 local terms energy: -156.431915 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -571.050233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.050233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.444431 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.004 local terms energy: -158.361124 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -563.406226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.406226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909028 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.127 local terms energy: -156.202066 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -552.868765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125246 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.000 local terms energy: -155.038696 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -550.340038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.340038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644033 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.002 local terms energy: -150.234783 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -526.190946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.190946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.181710 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.019 local terms energy: -145.976909 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -495.930824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.930824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.799456 (E_RNA) where: Base-Base interactions energy: -386.450 where: short stacking energy: -143.583 Base-Backbone interact. energy: 2.150 local terms energy: -114.398798 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -468.297403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.313704 (E_RNA) where: Base-Base interactions energy: -336.850 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.211 local terms energy: -134.252986 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 3.016 (S_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: 178 Temperature: 0.900000 Total energy: -602.515918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.515918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.015963 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.156 local terms energy: -173.028684 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -584.548551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.758881 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.003 local terms energy: -152.179637 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -578.640116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.095524 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.001 local terms energy: -149.004095 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -573.974077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.974077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409491 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.020 local terms energy: -158.129123 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -563.116789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.116789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.291398 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.281 local terms energy: -153.525587 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -553.864717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.864717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943132 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.290 local terms energy: -145.856607 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -530.844328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.844328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.354684 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -150.714 Base-Backbone interact. energy: 4.021 local terms energy: -140.472191 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -541.733347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.733347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.087515 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.002 local terms energy: -140.269788 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -513.913043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.913043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.766011 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -138.594 Base-Backbone interact. energy: 1.432 local terms energy: -126.681540 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -484.970825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.970825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.806142 (E_RNA) where: Base-Base interactions energy: -347.410 where: short stacking energy: -125.094 Base-Backbone interact. energy: -0.372 local terms energy: -139.590828 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -591.046623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287976 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.833 local terms energy: -167.049581 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -582.508725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.508725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642011 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.001 local terms energy: -162.814624 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -581.228528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672098 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.083 local terms energy: -161.944697 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -579.117460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486255 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.003 local terms energy: -153.813983 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -565.692959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.269602 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.172 local terms energy: -153.740699 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -563.509366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.509366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.681679 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.000 local terms energy: -151.223777 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -525.970414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.561698 (E_RNA) where: Base-Base interactions energy: -388.452 where: short stacking energy: -142.671 Base-Backbone interact. energy: 1.295 local terms energy: -139.404730 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -547.955754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.146710 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.006 local terms energy: -145.485410 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -487.028200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.028200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.318796 (E_RNA) where: Base-Base interactions energy: -363.731 where: short stacking energy: -135.671 Base-Backbone interact. energy: 0.914 local terms energy: -130.118161 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -476.968213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.968213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.787103 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -138.696 Base-Backbone interact. energy: 1.181 local terms energy: -113.447110 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -593.899420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159509 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.003 local terms energy: -156.760371 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -584.788597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.972478 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.007 local terms energy: -151.773723 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -585.491059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.516591 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.001 local terms energy: -150.882673 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -574.010630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.010630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426523 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.217 local terms energy: -162.317277 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -562.865911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.865911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.201190 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.008 local terms energy: -144.602573 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -570.504556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.504556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.618667 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -159.062 Base-Backbone interact. energy: 0.038 local terms energy: -157.530498 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -551.081869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.081869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.485294 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.004 local terms energy: -157.682839 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -517.851032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.851032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.706855 (E_RNA) where: Base-Base interactions energy: -389.752 where: short stacking energy: -152.169 Base-Backbone interact. energy: 2.004 local terms energy: -130.958496 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -496.637667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.637667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.456333 (E_RNA) where: Base-Base interactions energy: -385.440 where: short stacking energy: -146.531 Base-Backbone interact. energy: 0.167 local terms energy: -113.300843 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -469.584879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.584879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.117176 (E_RNA) where: Base-Base interactions energy: -354.477 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.193 local terms energy: -116.447206 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -591.192967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.603070 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.580 local terms energy: -155.244724 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -592.689413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.689413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.921332 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.217 local terms energy: -163.866199 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -583.051461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.051461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515986 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.255 local terms energy: -158.528761 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -572.277574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.277574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407756 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.283 local terms energy: -153.761459 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -569.183922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.380252 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.006 local terms energy: -158.109652 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -565.130029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.130029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440494 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.894673 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -550.462006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.462006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.030739 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.265 local terms energy: -138.653109 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -506.356398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.356398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.219838 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -151.037 Base-Backbone interact. energy: 2.817 local terms energy: -119.532323 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -519.152120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.152120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.582491 (E_RNA) where: Base-Base interactions energy: -384.262 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.089 local terms energy: -138.615110 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -490.281674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.281674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.038057 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -138.099 Base-Backbone interact. energy: -0.219 local terms energy: -117.494007 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -600.644019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.644019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.778341 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.199 local terms energy: -168.886997 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -587.767712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916487 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.000 local terms energy: -162.756625 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -590.854579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.854579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986666 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.002 local terms energy: -164.812558 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -577.050884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.155762 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.001 local terms energy: -162.562550 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -575.449697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.449697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.018376 (E_RNA) where: Base-Base interactions energy: -419.339 where: short stacking energy: -161.081 Base-Backbone interact. energy: 0.306 local terms energy: -156.985479 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -559.338832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.777836 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.003 local terms energy: -142.863169 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -547.569722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.569722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011658 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.025 local terms energy: -153.220544 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -530.139785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.139785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.805587 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -146.276 Base-Backbone interact. energy: 2.074 local terms energy: -148.646205 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -505.778404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.778404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.506967 (E_RNA) where: Base-Base interactions energy: -373.168 where: short stacking energy: -139.756 Base-Backbone interact. energy: 5.323 local terms energy: -138.981030 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -463.874890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.874890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.441751 (E_RNA) where: Base-Base interactions energy: -353.817 where: short stacking energy: -127.261 Base-Backbone interact. energy: 0.684 local terms energy: -113.308572 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -599.115792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220587 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.001 local terms energy: -169.958053 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -587.941156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.941156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.138616 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.587 local terms energy: -161.056781 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -587.842868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.842868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.079645 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.001 local terms energy: -152.209089 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -580.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487866 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.164 local terms energy: -155.920871 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -571.280831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473040 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.118 local terms energy: -157.149096 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -557.701315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.701315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073480 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.011 local terms energy: -149.130175 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -552.743804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.743804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.002599 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.062 local terms energy: -149.446472 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -523.575358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.575358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.546393 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -145.453 Base-Backbone interact. energy: -1.779 local terms energy: -133.497971 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -506.800158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.800158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.531987 (E_RNA) where: Base-Base interactions energy: -377.372 where: short stacking energy: -141.298 Base-Backbone interact. energy: 4.522 local terms energy: -134.682244 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -473.936007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.936007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.489598 (E_RNA) where: Base-Base interactions energy: -364.950 where: short stacking energy: -130.157 Base-Backbone interact. energy: 0.006 local terms energy: -112.815496 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -602.274264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.274264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.447562 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.041 local terms energy: -171.635989 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -595.272290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.272290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594327 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.004 local terms energy: -163.160874 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -593.774871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.111062 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.001 local terms energy: -166.952661 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -576.219977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.219977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444477 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.041 local terms energy: -156.525848 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -561.817646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.817646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301410 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.002 local terms energy: -149.893258 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -562.215799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.215799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.388041 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.331 local terms energy: -156.172564 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -514.122579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.122579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.799083 (E_RNA) where: Base-Base interactions energy: -384.939 where: short stacking energy: -140.736 Base-Backbone interact. energy: 3.406 local terms energy: -134.265735 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 1.677 (S_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: 184 Temperature: 1.250000 Total energy: -536.144991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.144991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.521066 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.017 local terms energy: -141.840208 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -508.962367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.962367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.258457 (E_RNA) where: Base-Base interactions energy: -368.930 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.335 local terms energy: -140.993112 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -483.186168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.186168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.995859 (E_RNA) where: Base-Base interactions energy: -375.213 where: short stacking energy: -139.241 Base-Backbone interact. energy: 0.371 local terms energy: -109.203779 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -592.613991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.613991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.815406 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.000 local terms energy: -168.860441 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -596.311163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529088 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.005 local terms energy: -167.421610 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -584.999091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.999091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339235 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.577 local terms energy: -157.081811 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -575.546462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709392 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.002 local terms energy: -151.422201 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -568.206453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.643258 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.009 local terms energy: -148.947361 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -557.799488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.491958 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.000 local terms energy: -154.169582 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -518.269498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.269498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.099397 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.218 local terms energy: -144.047318 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -513.336863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.336863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397383 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.519 local terms energy: -130.878760 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 1.061 (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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -534.349208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.349208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.557104 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.093 local terms energy: -142.379284 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -488.857407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.857407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.282025 (E_RNA) where: Base-Base interactions energy: -364.831 where: short stacking energy: -140.480 Base-Backbone interact. energy: 3.465 local terms energy: -129.915699 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -597.485773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.034129 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.000 local terms energy: -167.894566 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -585.348825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685315 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.005 local terms energy: -155.434798 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -585.148229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.148229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.392285 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.000 local terms energy: -159.873430 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -571.259034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.613246 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.006 local terms energy: -153.856604 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -568.485841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.485841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872521 (E_RNA) where: Base-Base interactions energy: -411.862 where: short stacking energy: -155.984 Base-Backbone interact. energy: 2.267 local terms energy: -159.277720 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -559.434839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.955120 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.008 local terms energy: -148.594035 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -521.709978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.709978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.360662 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.419 local terms energy: -126.363834 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -514.636233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.636233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.322711 (E_RNA) where: Base-Base interactions energy: -387.966 where: short stacking energy: -146.388 Base-Backbone interact. energy: -1.111 local terms energy: -126.246125 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -474.882204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.882204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.079615 (E_RNA) where: Base-Base interactions energy: -346.117 where: short stacking energy: -123.893 Base-Backbone interact. energy: 0.142 local terms energy: -131.640614 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -540.397402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.563153 (E_RNA) where: Base-Base interactions energy: -392.197 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.416 local terms energy: -147.991238 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -596.052604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.171192 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.000 local terms energy: -159.536836 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -594.151835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471218 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.001 local terms energy: -166.477997 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -580.395654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.395654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.695027 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.004 local terms energy: -165.117743 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -571.608850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.608850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.250326 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.266 local terms energy: -159.034237 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -564.686657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.686657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317138 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.003 local terms energy: -155.200056 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -566.975149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.975149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.195608 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.041 local terms energy: -157.564666 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -529.288855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.288855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.131158 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.370 local terms energy: -137.006748 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -507.956079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.956079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.699251 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.697 local terms energy: -127.347783 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -467.688385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.688385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.131844 (E_RNA) where: Base-Base interactions energy: -351.936 where: short stacking energy: -126.263 Base-Backbone interact. energy: 2.255 local terms energy: -124.450834 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -531.478641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.478641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.134183 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -155.224 Base-Backbone interact. energy: 0.357 local terms energy: -134.014996 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -599.970631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268476 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.001 local terms energy: -166.527114 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -579.252893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.252893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.325933 (E_RNA) where: Base-Base interactions energy: -429.594 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.001 local terms energy: -149.730130 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -583.478262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616833 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.000 local terms energy: -153.320983 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -565.140824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530732 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.285 local terms energy: -152.827317 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -567.512255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.834995 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -158.101 Base-Backbone interact. energy: 1.204 local terms energy: -148.497447 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -548.360226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.360226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.086328 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.124 local terms energy: -131.669165 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -533.700365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.700365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.451986 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -146.267 Base-Backbone interact. energy: 0.450 local terms energy: -144.813833 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -522.575352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.575352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.032334 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -148.934 Base-Backbone interact. energy: 1.239 local terms energy: -134.487532 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -520.106458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.106458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.857323 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.010 local terms energy: -132.736604 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -448.122270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.122270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.616310 (E_RNA) where: Base-Base interactions energy: -324.573 where: short stacking energy: -128.726 Base-Backbone interact. energy: -0.462 local terms energy: -126.163421 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -604.069383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.069383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199539 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -172.758 Base-Backbone interact. energy: -0.001 local terms energy: -170.964439 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -588.070305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.243492 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.001 local terms energy: -145.609796 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -581.485176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.485176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832325 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.000 local terms energy: -160.960641 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -575.986654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.986654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162923 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.156 local terms energy: -158.256893 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -565.330911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.330911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.469005 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.001 local terms energy: -157.654955 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -559.586500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.586500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.150416 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.001 local terms energy: -150.050242 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -528.361429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.361429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.568216 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -145.633 Base-Backbone interact. energy: -1.727 local terms energy: -131.336131 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -523.418665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.418665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.810893 (E_RNA) where: Base-Base interactions energy: -383.826 where: short stacking energy: -142.769 Base-Backbone interact. energy: -1.040 local terms energy: -138.944997 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -526.424232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.424232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.166162 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.010 local terms energy: -130.336882 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -455.643388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.643388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.188974 (E_RNA) where: Base-Base interactions energy: -344.098 where: short stacking energy: -127.906 Base-Backbone interact. energy: -0.302 local terms energy: -121.497254 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -597.616243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905183 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.122 local terms energy: -169.769884 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -591.152248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608461 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.000 local terms energy: -163.783492 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -573.469111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.904408 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.002 local terms energy: -148.628619 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -572.904428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.946184 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.005 local terms energy: -148.851407 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -563.352411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036157 (E_RNA) where: Base-Base interactions energy: -407.634 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.042 local terms energy: -156.360137 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -555.420074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574098 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.017 local terms energy: -140.258375 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -522.172668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.172668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.163346 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -144.926 Base-Backbone interact. energy: 1.020 local terms energy: -127.763611 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -513.323622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.994080 (E_RNA) where: Base-Base interactions energy: -381.723 where: short stacking energy: -143.270 Base-Backbone interact. energy: 0.100 local terms energy: -133.371386 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -535.720387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.720387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450691 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.246 local terms energy: -137.581348 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -458.780712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.780712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.577016 (E_RNA) where: Base-Base interactions energy: -347.565 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.406 local terms energy: -112.626648 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 1.796 (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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -597.661790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.661790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.744495 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.004 local terms energy: -163.065295 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.083 (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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -585.577803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892910 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.129 local terms energy: -158.478409 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -576.037999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.037999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.582251 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.005 local terms energy: -160.442015 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -577.527907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.755619 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.042 local terms energy: -160.665179 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -561.082982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.082982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.525391 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.280 local terms energy: -148.999749 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -563.264004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.264004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.193106 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.404 local terms energy: -149.611492 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -526.546363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.546363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.144069 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -142.785 Base-Backbone interact. energy: -1.535 local terms energy: -138.539127 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -523.061595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.061595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.649388 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -146.043 Base-Backbone interact. energy: 0.251 local terms energy: -135.222615 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -534.111009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.111009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.956502 (E_RNA) where: Base-Base interactions energy: -391.388 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.306 local terms energy: -144.084250 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -477.408336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.408336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.459809 (E_RNA) where: Base-Base interactions energy: -362.047 where: short stacking energy: -134.497 Base-Backbone interact. energy: 0.063 local terms energy: -118.132490 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -601.388951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.388951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.863258 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.001 local terms energy: -160.626346 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -592.610125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.610125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.870664 (E_RNA) where: Base-Base interactions energy: -430.009 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.001 local terms energy: -163.539779 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -577.247307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384600 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.003 local terms energy: -163.071488 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -575.553018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688116 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.001 local terms energy: -150.691205 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -555.161058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.161058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.415229 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.015 local terms energy: -143.267558 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -563.601885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.601885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.861404 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -153.800 Base-Backbone interact. energy: 0.408 local terms energy: -153.791977 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -516.956644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.956644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.705287 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -153.052 Base-Backbone interact. energy: 5.644 local terms energy: -123.344881 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -519.045812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.045812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.458119 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -143.767 Base-Backbone interact. energy: 8.442 local terms energy: -135.931240 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -528.608018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.608018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069515 (E_RNA) where: Base-Base interactions energy: -389.510 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.089 local terms energy: -139.470486 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -470.936721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.936721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.663465 (E_RNA) where: Base-Base interactions energy: -367.856 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.117 local terms energy: -103.690127 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -10.773 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -598.460723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.460723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.613252 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.045 local terms energy: -162.269165 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -591.868088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.212198 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.001 local terms energy: -159.169190 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -585.057372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507271 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.651 local terms energy: -163.254988 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -571.374427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774482 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.000 local terms energy: -153.347035 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -575.872732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.872732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132689 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.001 local terms energy: -155.723995 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -559.666960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.666960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.971388 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.282 local terms energy: -144.063719 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -531.915636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.915636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.304125 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -143.256 Base-Backbone interact. energy: 0.032 local terms energy: -133.433895 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -530.293122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.293122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.779492 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.108 local terms energy: -138.115860 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -492.231471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.231471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.579025 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -135.231 Base-Backbone interact. energy: 2.200 local terms energy: -119.426105 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -486.970227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.970227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753831 (E_RNA) where: Base-Base interactions energy: -359.415 where: short stacking energy: -125.985 Base-Backbone interact. energy: 3.244 local terms energy: -131.583146 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -593.358965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755835 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.009 local terms energy: -164.475441 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -584.025542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160818 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.126 local terms energy: -160.414267 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -584.536751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.766371 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -161.040 Base-Backbone interact. energy: 0.603 local terms energy: -157.269319 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -584.651291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.753809 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.004 local terms energy: -159.497177 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -571.807686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.807686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.975373 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.001 local terms energy: -152.787972 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -570.699504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.554011 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.168 local terms energy: -151.071091 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -520.824087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.632107 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -142.119 Base-Backbone interact. energy: 0.848 local terms energy: -135.177932 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -528.630437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.630437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.783044 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -143.687 Base-Backbone interact. energy: -0.012 local terms energy: -140.904741 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -516.958803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.091501 (E_RNA) where: Base-Base interactions energy: -385.114 where: short stacking energy: -144.571 Base-Backbone interact. energy: 1.644 local terms energy: -134.621295 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -465.871647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.871647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.547736 (E_RNA) where: Base-Base interactions energy: -347.801 where: short stacking energy: -132.640 Base-Backbone interact. energy: 0.578 local terms energy: -121.499436 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -598.338680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.338680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496559 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.012 local terms energy: -166.667539 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -589.460557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566851 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.000 local terms energy: -162.029768 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -580.079471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.079471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.695682 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.018 local terms energy: -157.201152 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -584.169892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.169892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438552 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.005 local terms energy: -156.508594 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -576.448508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.448508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.894844 (E_RNA) where: Base-Base interactions energy: -416.866 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.360 local terms energy: -159.668740 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -555.271505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.433305 (E_RNA) where: Base-Base interactions energy: -402.005 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.280 local terms energy: -153.148616 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -523.504859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.504859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.002364 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.518 local terms energy: -130.262000 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -524.587859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.587859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.554488 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.162 local terms energy: -132.126815 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -509.988459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.868049 (E_RNA) where: Base-Base interactions energy: -396.943 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.513 local terms energy: -113.412292 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -476.539112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.539112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.352633 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -140.478 Base-Backbone interact. energy: 1.884 local terms energy: -120.687805 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 4.814 (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: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -598.924096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154871 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.000 local terms energy: -164.980745 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -590.359365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718240 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.518 local terms energy: -163.697396 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -575.176723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.484125 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.001 local terms energy: -164.077752 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -575.682273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.127188 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.047 local terms energy: -161.864288 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -564.108158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.327291 (E_RNA) where: Base-Base interactions energy: -417.707 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.007 local terms energy: -146.613339 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -580.173396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265264 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.124 local terms energy: -156.298745 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -546.466155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.466155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.817227 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.002 local terms energy: -139.149492 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -527.163606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.163606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.988132 (E_RNA) where: Base-Base interactions energy: -395.026 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.847 local terms energy: -132.115184 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -507.525540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.525540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.112380 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -143.960 Base-Backbone interact. energy: 0.373 local terms energy: -126.525619 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -464.446144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.446144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.405410 (E_RNA) where: Base-Base interactions energy: -353.398 where: short stacking energy: -133.886 Base-Backbone interact. energy: 3.959 local terms energy: -120.092306 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -598.383034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.522277 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.003 local terms energy: -162.088755 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -587.854586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.008517 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.001 local terms energy: -155.293340 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -580.956907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.956907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.204706 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.240 local terms energy: -157.683279 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -588.741015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.990050 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.000 local terms energy: -169.077841 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -557.028298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279474 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.008 local terms energy: -142.504060 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -560.559333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.559333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.483572 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -154.120 Base-Backbone interact. energy: 0.006 local terms energy: -158.324690 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -555.196550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.196550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.905317 (E_RNA) where: Base-Base interactions energy: -410.745 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.001 local terms energy: -145.159347 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -520.127720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.127720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061196 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -145.516 Base-Backbone interact. energy: 0.768 local terms energy: -142.390345 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -519.358032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.358032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.794849 (E_RNA) where: Base-Base interactions energy: -388.487 where: short stacking energy: -147.745 Base-Backbone interact. energy: 0.583 local terms energy: -131.890889 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -482.946943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.946943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.938166 (E_RNA) where: Base-Base interactions energy: -357.325 where: short stacking energy: -128.589 Base-Backbone interact. energy: -0.222 local terms energy: -126.747611 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -600.105865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.105865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.199066 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.001 local terms energy: -165.622379 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -584.672544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.672544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976231 (E_RNA) where: Base-Base interactions energy: -427.089 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.001 local terms energy: -157.885879 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -587.196681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.196681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472634 (E_RNA) where: Base-Base interactions energy: -433.085 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.001 local terms energy: -154.387103 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -573.756600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.335220 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.470 local terms energy: -156.442304 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -550.827784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.089757 (E_RNA) where: Base-Base interactions energy: -410.009 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.457 local terms energy: -140.623494 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -566.557599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691722 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.001 local terms energy: -154.188682 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -516.341763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.341763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.787340 (E_RNA) where: Base-Base interactions energy: -389.257 where: short stacking energy: -147.941 Base-Backbone interact. energy: 2.209 local terms energy: -130.739772 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -560.402558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755083 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.001 local terms energy: -146.286892 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -505.905035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.905035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.557757 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -136.427 Base-Backbone interact. energy: 0.907 local terms energy: -123.477170 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -474.904771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.904771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.612977 (E_RNA) where: Base-Base interactions energy: -352.596 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.649 local terms energy: -123.380169 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -599.076817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.076817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.275954 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.001 local terms energy: -169.131951 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -599.015262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.015262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.151468 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.122 local terms energy: -171.796203 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -579.484717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.484717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693458 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.001 local terms energy: -153.291496 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -573.077584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.077584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527976 (E_RNA) where: Base-Base interactions energy: -416.115 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.243 local terms energy: -157.216705 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.450 (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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -537.949376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.949376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.265831 (E_RNA) where: Base-Base interactions energy: -403.703 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.289 local terms energy: -134.274469 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -556.153051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.504683 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -156.590 Base-Backbone interact. energy: 0.309 local terms energy: -149.196842 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -519.685800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.350430 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.860 local terms energy: -126.915679 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -529.330686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.330686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.888624 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.852 local terms energy: -134.971761 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -546.425707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.800481 (E_RNA) where: Base-Base interactions energy: -397.105 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.111 local terms energy: -149.584813 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -473.274372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.512197 (E_RNA) where: Base-Base interactions energy: -356.203 where: short stacking energy: -127.929 Base-Backbone interact. energy: 1.456 local terms energy: -122.299531 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -599.531310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.531310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003731 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.126 local terms energy: -171.026404 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -595.052643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.236036 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.574 local terms energy: -166.955717 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -587.654979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722904 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.000 local terms energy: -160.478478 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -574.314179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.314179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752344 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.000 local terms energy: -153.263139 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -557.376132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.376132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099394 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.001 local terms energy: -145.158291 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -530.353626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.570797 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.006 local terms energy: -131.948771 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -519.226508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.226508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.003488 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -146.591 Base-Backbone interact. energy: 3.845 local terms energy: -133.511203 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -523.601319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.601319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.253291 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -145.282 Base-Backbone interact. energy: -2.724 local terms energy: -128.386386 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -553.218078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.660841 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.002 local terms energy: -153.359552 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -472.644485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.644485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.077215 (E_RNA) where: Base-Base interactions energy: -350.841 where: short stacking energy: -129.757 Base-Backbone interact. energy: 0.748 local terms energy: -129.698849 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -599.934698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.934698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185591 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.044 local terms energy: -170.121374 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -589.904582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.904582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339786 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.290 local terms energy: -159.057910 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -590.573788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.942412 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.575 local terms energy: -165.766669 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -582.735440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.735440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.278986 (E_RNA) where: Base-Base interactions energy: -418.843 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.001 local terms energy: -164.434570 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -552.176134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.176134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639158 (E_RNA) where: Base-Base interactions energy: -412.107 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.012 local terms energy: -140.519765 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -534.196961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.196961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853143 (E_RNA) where: Base-Base interactions energy: -399.329 where: short stacking energy: -152.206 Base-Backbone interact. energy: 0.562 local terms energy: -136.086226 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -513.283948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.283948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.869107 (E_RNA) where: Base-Base interactions energy: -375.174 where: short stacking energy: -137.911 Base-Backbone interact. energy: 1.266 local terms energy: -139.960995 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -555.441883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.441883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874151 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.015 local terms energy: -144.180523 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -509.312364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.312364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.715496 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.762 local terms energy: -129.677609 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -479.244074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.244074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.507511 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.375 local terms energy: -118.251873 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -593.313836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.727145 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.003 local terms energy: -171.678686 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -591.285579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.285579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649695 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.157 local terms energy: -169.240659 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -593.428055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.428055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.683983 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.010 local terms energy: -161.566661 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -580.763513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.763513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.632167 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.041 local terms energy: -156.183209 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -528.556890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.556890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.015735 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -145.589 Base-Backbone interact. energy: 0.095 local terms energy: -141.229481 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -545.779077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.779077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.154047 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.030 local terms energy: -142.592370 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -551.064972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.313062 (E_RNA) where: Base-Base interactions energy: -396.769 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.672 local terms energy: -153.871326 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -515.707364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.707364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.785724 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -154.596 Base-Backbone interact. energy: 1.859 local terms energy: -114.530748 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -497.171202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.171202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.660580 (E_RNA) where: Base-Base interactions energy: -377.646 where: short stacking energy: -135.452 Base-Backbone interact. energy: 0.729 local terms energy: -122.825181 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -500.983735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.983735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.303708 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -140.541 Base-Backbone interact. energy: 0.032 local terms energy: -127.414053 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -600.831937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.831937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.139914 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.001 local terms energy: -169.408539 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -594.718630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972217 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.000 local terms energy: -166.602970 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -590.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.230889 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.005 local terms energy: -159.832501 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -574.069061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.069061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283165 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.122 local terms energy: -147.934439 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -532.223031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.223031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793917 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -149.625 Base-Backbone interact. energy: -0.856 local terms energy: -134.592662 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 1.571 (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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -545.537830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.108209 (E_RNA) where: Base-Base interactions energy: -397.800 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.002 local terms energy: -148.305694 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -564.882665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041524 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.002 local terms energy: -150.721537 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -497.811866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.811866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.619985 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -140.701 Base-Backbone interact. energy: 1.602 local terms energy: -133.710998 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -503.827803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.827803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.854195 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -151.920 Base-Backbone interact. energy: 3.461 local terms energy: -118.026330 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -495.020146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.020146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.625577 (E_RNA) where: Base-Base interactions energy: -363.587 where: short stacking energy: -136.579 Base-Backbone interact. energy: 7.305 local terms energy: -140.343297 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -599.738425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.738425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.111671 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.004 local terms energy: -163.008534 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -586.258973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.258973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.724767 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.000 local terms energy: -163.483178 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -587.728336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188077 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.000 local terms energy: -161.065148 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -571.462610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.462610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.818240 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.000 local terms energy: -150.604097 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -571.513775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.513775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.723330 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.001 local terms energy: -155.546373 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -528.129845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.129845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.767674 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.004 local terms energy: -136.278718 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -546.221600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.221600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580983 (E_RNA) where: Base-Base interactions energy: -397.473 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.003 local terms energy: -149.104633 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -488.225023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.225023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.802622 (E_RNA) where: Base-Base interactions energy: -360.505 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.283 local terms energy: -130.435364 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -499.708323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.708323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.558881 (E_RNA) where: Base-Base interactions energy: -363.155 where: short stacking energy: -138.980 Base-Backbone interact. energy: 2.332 local terms energy: -141.736423 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -467.073090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.073090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.730995 (E_RNA) where: Base-Base interactions energy: -357.795 where: short stacking energy: -129.480 Base-Backbone interact. energy: -0.178 local terms energy: -109.758142 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -600.784988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.784988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891046 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.001 local terms energy: -166.918551 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -585.692242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.692242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864386 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.001 local terms energy: -157.794035 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -580.909656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.909656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.289886 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.000 local terms energy: -163.897548 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -572.634026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.849072 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.004 local terms energy: -142.658189 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -565.598995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859058 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.048 local terms energy: -152.782756 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -569.633009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.633009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966018 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.001 local terms energy: -154.743429 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -516.281760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.281760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.354285 (E_RNA) where: Base-Base interactions energy: -378.676 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.049 local terms energy: -138.628995 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -521.471673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.753620 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -140.548 Base-Backbone interact. energy: 4.747 local terms energy: -131.674428 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -482.902977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.902977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.300269 (E_RNA) where: Base-Base interactions energy: -364.692 where: short stacking energy: -130.412 Base-Backbone interact. energy: 3.258 local terms energy: -124.495815 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -486.559373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.576226 (E_RNA) where: Base-Base interactions energy: -345.801 where: short stacking energy: -123.084 Base-Backbone interact. energy: -2.854 local terms energy: -141.920864 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -603.152114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.152114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.552130 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.001 local terms energy: -172.355422 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -590.012651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.012651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.032260 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.083 local terms energy: -170.351341 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 1.020 (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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -582.102970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410771 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.607 local terms energy: -163.536864 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -580.330172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.330172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.674477 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.000 local terms energy: -163.944221 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -563.824056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.824056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.087561 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.576 local terms energy: -146.511841 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -571.170522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.170522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794587 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.412 local terms energy: -156.754461 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -534.665306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.665306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146007 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -151.928 Base-Backbone interact. energy: 0.032 local terms energy: -136.009494 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -525.231273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.231273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.650715 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -134.256 Base-Backbone interact. energy: 2.281 local terms energy: -132.712266 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -498.560548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.560548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.648150 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -143.291 Base-Backbone interact. energy: 0.612 local terms energy: -131.790259 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -477.200399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.200399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.192757 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.177 local terms energy: -113.040184 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -592.711357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.979959 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -175.558 Base-Backbone interact. energy: -0.001 local terms energy: -159.632909 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -584.199887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.199887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457615 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.099 local terms energy: -160.018849 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -580.292251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.292251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.437052 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.042 local terms energy: -152.243416 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -572.396189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752883 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.001 local terms energy: -157.806294 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -569.782321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978724 (E_RNA) where: Base-Base interactions energy: -415.753 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.003 local terms energy: -154.222051 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -559.154491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.154491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.709952 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.000 local terms energy: -154.377252 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -537.921484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.921484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.285314 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -148.645 Base-Backbone interact. energy: 0.355 local terms energy: -141.981353 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -512.206922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.206922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.126398 (E_RNA) where: Base-Base interactions energy: -383.399 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.022 local terms energy: -130.705190 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -498.795960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.795960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.647216 (E_RNA) where: Base-Base interactions energy: -369.494 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.230 local terms energy: -129.923168 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -490.290964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.780814 (E_RNA) where: Base-Base interactions energy: -371.845 where: short stacking energy: -134.325 Base-Backbone interact. energy: 1.557 local terms energy: -121.742941 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -595.371831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727765 (E_RNA) where: Base-Base interactions energy: -428.461 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.240 local terms energy: -167.026639 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -585.681570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782068 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.675 local terms energy: -167.350706 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -584.149345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312211 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.002 local terms energy: -154.043258 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -569.053725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470017 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.002 local terms energy: -152.571386 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -562.695187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860312 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.002 local terms energy: -149.002653 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -570.124500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.456878 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.002 local terms energy: -154.674948 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -523.359665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.359665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.850408 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -148.345 Base-Backbone interact. energy: -0.393 local terms energy: -136.235360 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -510.255324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.255324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.713642 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -140.511 Base-Backbone interact. energy: -0.875 local terms energy: -122.802346 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -483.005675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.005675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.170613 (E_RNA) where: Base-Base interactions energy: -365.249 where: short stacking energy: -129.527 Base-Backbone interact. energy: -0.170 local terms energy: -118.751539 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -465.910363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.910363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.375727 (E_RNA) where: Base-Base interactions energy: -356.776 where: short stacking energy: -126.896 Base-Backbone interact. energy: -1.181 local terms energy: -117.610708 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 9.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -598.515400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.515400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.840969 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.001 local terms energy: -162.938119 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -585.279367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.279367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.671406 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.003 local terms energy: -164.694150 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -584.899869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.076555 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.000 local terms energy: -162.611428 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -577.075498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.075498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.366033 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.003 local terms energy: -149.887294 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -574.376532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.376532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.007208 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.002 local terms energy: -163.482018 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -535.582001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.582001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.859979 (E_RNA) where: Base-Base interactions energy: -401.052 where: short stacking energy: -150.665 Base-Backbone interact. energy: 0.300 local terms energy: -135.108013 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -559.313679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.313679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.929794 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.004 local terms energy: -151.949815 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -507.047594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.047594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.647788 (E_RNA) where: Base-Base interactions energy: -372.148 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.013 local terms energy: -135.487214 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -507.864498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.864498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.019540 (E_RNA) where: Base-Base interactions energy: -369.107 where: short stacking energy: -138.520 Base-Backbone interact. energy: -0.796 local terms energy: -139.116879 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -492.002071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.002071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.560265 (E_RNA) where: Base-Base interactions energy: -378.327 where: short stacking energy: -138.595 Base-Backbone interact. energy: 1.578 local terms energy: -116.810631 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -598.114337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.289877 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.000 local terms energy: -166.357184 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -593.470220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.470220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686484 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.001 local terms energy: -158.656650 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -578.821172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.076366 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.005 local terms energy: -156.260543 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -572.480318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826330 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.001 local terms energy: -153.575498 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -573.649379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.649379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004898 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.002 local terms energy: -154.403520 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -532.791807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.791807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.171470 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -143.736 Base-Backbone interact. energy: -0.368 local terms energy: -140.793850 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -559.820938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018469 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.032 local terms energy: -153.445874 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -503.101522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.101522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.569452 (E_RNA) where: Base-Base interactions energy: -373.184 where: short stacking energy: -133.830 Base-Backbone interact. energy: -0.126 local terms energy: -135.450353 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -513.879387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.879387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.107559 (E_RNA) where: Base-Base interactions energy: -388.702 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.804 local terms energy: -125.601463 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -481.987676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.987676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.902747 (E_RNA) where: Base-Base interactions energy: -354.932 where: short stacking energy: -140.954 Base-Backbone interact. energy: -1.731 local terms energy: -130.240430 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -595.619336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719367 (E_RNA) where: Base-Base interactions energy: -427.572 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.007 local terms energy: -168.140361 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -584.108313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335565 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.004 local terms energy: -155.309085 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -575.610509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978258 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.000 local terms energy: -154.300730 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -578.430217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935767 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.008 local terms energy: -158.121555 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -573.951952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.951952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.978944 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.001 local terms energy: -158.588860 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -562.085386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.888384 (E_RNA) where: Base-Base interactions energy: -410.652 where: short stacking energy: -153.911 Base-Backbone interact. energy: 0.271 local terms energy: -152.508064 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -528.069653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.069653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.916039 (E_RNA) where: Base-Base interactions energy: -391.011 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.591 local terms energy: -137.313698 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -513.799739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.799739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.421055 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -146.165 Base-Backbone interact. energy: 0.164 local terms energy: -131.145263 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -500.688112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.688112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.540088 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -139.785 Base-Backbone interact. energy: -1.175 local terms energy: -136.237295 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -491.138724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.138724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.923665 (E_RNA) where: Base-Base interactions energy: -368.255 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.490 local terms energy: -125.179021 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -583.153677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541624 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.001 local terms energy: -164.554059 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -595.217103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467224 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.000 local terms energy: -165.625243 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -574.523378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089828 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.213 local terms energy: -156.994550 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -575.620040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732032 (E_RNA) where: Base-Base interactions energy: -417.894 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.001 local terms energy: -157.837577 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -573.698196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.698196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818559 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.591 local terms energy: -154.609596 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -569.376010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696040 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -162.027 Base-Backbone interact. energy: 1.090 local terms energy: -147.410644 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -530.603142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.603142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.920143 (E_RNA) where: Base-Base interactions energy: -385.278 where: short stacking energy: -143.064 Base-Backbone interact. energy: 2.752 local terms energy: -149.393697 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -502.879482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.879482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.330657 (E_RNA) where: Base-Base interactions energy: -368.147 where: short stacking energy: -143.335 Base-Backbone interact. energy: 1.618 local terms energy: -140.426231 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -496.726259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.726259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.169050 (E_RNA) where: Base-Base interactions energy: -362.794 where: short stacking energy: -133.839 Base-Backbone interact. energy: 0.545 local terms energy: -134.920595 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -519.474160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.474160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.043224 (E_RNA) where: Base-Base interactions energy: -391.651 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.197 local terms energy: -130.486684 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -591.648864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065554 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.308 local terms energy: -160.225185 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -587.513388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.513388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609752 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.003 local terms energy: -147.300395 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -582.645003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.682004 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.001 local terms energy: -164.232307 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -581.071228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353682 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.001 local terms energy: -150.225821 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -572.938105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.044454 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.001 local terms energy: -149.120545 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -572.579212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.579212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.868008 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.000 local terms energy: -144.785661 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -505.377574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.849996 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.561 local terms energy: -131.313329 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -523.392959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.392959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.773122 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -141.779 Base-Backbone interact. energy: 0.091 local terms energy: -135.323405 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 1.380 (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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -467.242185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.242185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.399632 (E_RNA) where: Base-Base interactions energy: -346.958 where: short stacking energy: -133.457 Base-Backbone interact. energy: -1.935 local terms energy: -120.506813 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -497.585591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.585591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.249042 (E_RNA) where: Base-Base interactions energy: -386.233 where: short stacking energy: -144.682 Base-Backbone interact. energy: 4.049 local terms energy: -117.767188 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -590.187759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434225 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.001 local terms energy: -162.528363 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -585.113230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414312 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.001 local terms energy: -156.861947 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -589.241049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.241049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325186 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.212 local terms energy: -162.563402 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -574.404427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.404427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.711671 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.667 local terms energy: -155.183521 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -562.751716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892134 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.003 local terms energy: -148.556278 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -558.388162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.388162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793463 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.001 local terms energy: -153.316142 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -517.810791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.810791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.458009 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -147.700 Base-Backbone interact. energy: -1.880 local terms energy: -128.532124 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -506.871483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.871483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.051100 (E_RNA) where: Base-Base interactions energy: -382.466 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.135 local terms energy: -125.449357 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -507.488184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.488184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.139485 (E_RNA) where: Base-Base interactions energy: -391.380 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.607 local terms energy: -117.743112 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -477.341113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.341113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.190378 (E_RNA) where: Base-Base interactions energy: -353.559 where: short stacking energy: -129.106 Base-Backbone interact. energy: -2.110 local terms energy: -124.521475 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 2.849 (S_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: 215 Temperature: 0.900000 Total energy: -593.820833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.979068 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.576 local terms energy: -162.103367 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -588.411249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.145725 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.002 local terms energy: -164.059674 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -579.279833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664228 (E_RNA) where: Base-Base interactions energy: -416.205 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.001 local terms energy: -163.459097 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -565.481038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.063434 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.003 local terms energy: -148.119241 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -564.193141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.193141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631946 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.146 local terms energy: -150.536639 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -528.039301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.039301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.682374 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.613 local terms energy: -138.199402 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -561.358741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854698 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.046 local terms energy: -151.638149 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -523.350872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.350872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.951670 (E_RNA) where: Base-Base interactions energy: -387.181 where: short stacking energy: -142.913 Base-Backbone interact. energy: 2.167 local terms energy: -139.342882 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -498.507669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.507669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.910811 (E_RNA) where: Base-Base interactions energy: -377.682 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.059 local terms energy: -121.169852 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -487.392233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.392233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.890161 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -131.410 Base-Backbone interact. energy: -0.944 local terms energy: -135.814283 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -594.401479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636044 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.122 local terms energy: -164.094670 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -588.074898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.074898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398978 (E_RNA) where: Base-Base interactions energy: -430.495 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.005 local terms energy: -157.899151 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -583.998651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208176 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.008 local terms energy: -161.109471 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -572.757292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244874 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.242 local terms energy: -155.382729 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -566.747748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990459 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.010 local terms energy: -144.487611 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -542.046233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.046233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.930294 (E_RNA) where: Base-Base interactions energy: -393.414 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.375 local terms energy: -149.537787 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -552.639509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.639509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215564 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.013 local terms energy: -148.464570 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -521.300376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.300376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.054008 (E_RNA) where: Base-Base interactions energy: -379.679 where: short stacking energy: -142.497 Base-Backbone interact. energy: -0.326 local terms energy: -142.572800 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.754 (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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -497.110513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.110513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.489145 (E_RNA) where: Base-Base interactions energy: -360.172 where: short stacking energy: -137.272 Base-Backbone interact. energy: 0.142 local terms energy: -138.458629 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -488.939745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.939745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.174815 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -130.553 Base-Backbone interact. energy: 0.424 local terms energy: -128.182805 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -589.904178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.904178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.000782 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.002 local terms energy: -164.453961 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -580.799304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.799304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.017315 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.002 local terms energy: -154.944473 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -579.960567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.960567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436682 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.156 local terms energy: -159.656743 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -571.291218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.660426 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.030 local terms energy: -157.629995 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -569.807839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.807839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.969222 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.041 local terms energy: -152.305126 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -563.255108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.255108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718354 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.023 local terms energy: -148.970598 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -521.997439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.997439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.858274 (E_RNA) where: Base-Base interactions energy: -388.821 where: short stacking energy: -140.651 Base-Backbone interact. energy: 5.035 local terms energy: -139.071423 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -512.917706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.917706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.593994 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -137.132 Base-Backbone interact. energy: 0.115 local terms energy: -142.854004 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -511.695007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.695007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.669830 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -149.496 Base-Backbone interact. energy: -1.403 local terms energy: -116.114936 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -498.412487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.412487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.807357 (E_RNA) where: Base-Base interactions energy: -370.320 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.267 local terms energy: -131.219537 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -604.411693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.411693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480712 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.000 local terms energy: -167.717094 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -582.009301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215793 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.435 local terms energy: -157.710694 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -589.274651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.274651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.702586 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.123 local terms energy: -167.989729 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -560.938532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.938532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327207 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.593 local terms energy: -143.605144 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -579.586708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632510 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.042 local terms energy: -155.411690 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -563.002960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.002960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.283271 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.006 local terms energy: -153.247269 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -556.699988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.962910 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -154.514 Base-Backbone interact. energy: 1.001 local terms energy: -145.697295 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -500.612535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.612535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.260834 (E_RNA) where: Base-Base interactions energy: -363.623 where: short stacking energy: -132.943 Base-Backbone interact. energy: 2.751 local terms energy: -142.389426 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -529.310643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.310643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.762820 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -151.529 Base-Backbone interact. energy: 0.010 local terms energy: -132.924770 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -490.869103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.869103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.172657 (E_RNA) where: Base-Base interactions energy: -358.387 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.029 local terms energy: -133.756689 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -596.244867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.244867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412606 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.003 local terms energy: -162.789212 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -586.994681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.994681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.037997 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.013 local terms energy: -154.794607 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -573.064682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.064682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183106 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.214 local terms energy: -152.803148 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -570.539479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.539479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.965772 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.009 local terms energy: -141.645613 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -558.500069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.500069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998069 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.011 local terms energy: -156.381985 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -557.580959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.580959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.984810 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -158.390 Base-Backbone interact. energy: -1.085 local terms energy: -150.628830 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -519.145331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.145331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.040000 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -142.414 Base-Backbone interact. energy: 1.555 local terms energy: -140.292113 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -517.525160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.525160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.048504 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.314 local terms energy: -139.664926 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -495.777223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.777223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.594451 (E_RNA) where: Base-Base interactions energy: -365.365 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.626 local terms energy: -131.603985 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -494.813667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.813667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.522230 (E_RNA) where: Base-Base interactions energy: -371.681 where: short stacking energy: -139.712 Base-Backbone interact. energy: 0.546 local terms energy: -124.386926 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -595.726432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.726432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886887 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -165.119 Base-Backbone interact. energy: 0.623 local terms energy: -171.150797 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -591.031662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356995 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.003 local terms energy: -165.348040 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -579.477354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586067 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.026 local terms energy: -144.276248 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -563.220622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.220622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856712 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.001 local terms energy: -153.045872 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -563.987081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.987081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170918 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.003 local terms energy: -153.699949 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -557.101290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279909 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.252 local terms energy: -153.534463 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -526.954813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.954813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.739089 (E_RNA) where: Base-Base interactions energy: -395.124 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.031 local terms energy: -132.583963 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -511.128906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.128906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.704219 (E_RNA) where: Base-Base interactions energy: -380.478 where: short stacking energy: -143.743 Base-Backbone interact. energy: 2.101 local terms energy: -134.327363 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -476.982983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.982983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.119374 (E_RNA) where: Base-Base interactions energy: -353.499 where: short stacking energy: -124.678 Base-Backbone interact. energy: -0.265 local terms energy: -126.355551 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -476.448747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.448747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.889516 (E_RNA) where: Base-Base interactions energy: -351.522 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.517 local terms energy: -127.372389 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 2.441 (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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -598.650813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891545 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.043 local terms energy: -170.133279 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -590.057226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487986 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.457 local terms energy: -164.008250 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -573.070320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.241969 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.002 local terms energy: -160.399448 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -575.059313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287646 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.002 local terms energy: -160.968573 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -561.304947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.732146 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.189 local terms energy: -145.807965 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -570.112323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.112323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.329849 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.002 local terms energy: -153.301178 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -526.785049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.785049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580898 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -145.391 Base-Backbone interact. energy: -2.545 local terms energy: -139.015870 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -509.408960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.408960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.012379 (E_RNA) where: Base-Base interactions energy: -384.644 where: short stacking energy: -141.216 Base-Backbone interact. energy: 2.518 local terms energy: -127.886979 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -488.806567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.806567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.635009 (E_RNA) where: Base-Base interactions energy: -367.897 where: short stacking energy: -131.053 Base-Backbone interact. energy: -0.468 local terms energy: -121.269492 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -453.885890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.885890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.652096 (E_RNA) where: Base-Base interactions energy: -346.998 where: short stacking energy: -122.327 Base-Backbone interact. energy: 0.490 local terms energy: -110.972899 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -595.814830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.814830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227640 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -163.298 Base-Backbone interact. energy: 1.778 local terms energy: -166.195941 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -590.365533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.882164 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.041 local terms energy: -168.876651 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -578.705769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997848 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.368 local terms energy: -155.307441 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -566.795435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.207945 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.000 local terms energy: -157.207765 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -566.958447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537448 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.001 local terms energy: -153.235181 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -555.176112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.176112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.025738 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.510 local terms energy: -152.756958 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -506.794220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.794220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.189947 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -143.994 Base-Backbone interact. energy: 0.661 local terms energy: -131.624684 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -522.709838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.709838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.514176 (E_RNA) where: Base-Base interactions energy: -389.530 where: short stacking energy: -138.577 Base-Backbone interact. energy: -1.391 local terms energy: -132.593513 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -487.755384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.755384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.761528 (E_RNA) where: Base-Base interactions energy: -363.677 where: short stacking energy: -135.636 Base-Backbone interact. energy: 1.004 local terms energy: -128.088412 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -491.345149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.345149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.766560 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -138.579 Base-Backbone interact. energy: 4.376 local terms energy: -117.077373 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -603.513421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.513421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.620183 (E_RNA) where: Base-Base interactions energy: -438.846 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.048 local terms energy: -164.726088 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -588.822251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.822251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024775 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.224 local terms energy: -165.431700 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -585.281395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499884 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.282 local terms energy: -154.856582 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -568.138944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458984 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.004 local terms energy: -154.710455 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -561.785579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.538128 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.001 local terms energy: -146.337317 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -531.551331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.551331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.493280 (E_RNA) where: Base-Base interactions energy: -387.253 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.670 local terms energy: -144.570323 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -536.911623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.911623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343297 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.006 local terms energy: -139.806932 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -521.997166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.997166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405879 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -144.565 Base-Backbone interact. energy: 1.022 local terms energy: -124.495537 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -505.458761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.458761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.399279 (E_RNA) where: Base-Base interactions energy: -377.602 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.395 local terms energy: -128.401639 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -471.194616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.194616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.547343 (E_RNA) where: Base-Base interactions energy: -351.047 where: short stacking energy: -126.750 Base-Backbone interact. energy: -0.375 local terms energy: -123.124633 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. 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: -598.337507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680019 (E_RNA) where: Base-Base interactions energy: -438.712 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.003 local terms energy: -159.964797 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -588.065991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.065991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.262469 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.042 local terms energy: -158.738723 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -579.474991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.474991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.896267 (E_RNA) where: Base-Base interactions energy: -416.666 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.122 local terms energy: -163.107948 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -582.219883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.219883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712979 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.003 local terms energy: -156.912885 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -556.031110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.602748 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.930 local terms energy: -148.686554 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -560.408337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.408337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.774090 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.001 local terms energy: -148.938847 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -545.429322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.429322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.009677 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.419 local terms energy: -146.070213 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -503.064153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.064153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.232488 (E_RNA) where: Base-Base interactions energy: -366.328 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.406 local terms energy: -145.084028 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -495.035523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.035523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.601784 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -133.688 Base-Backbone interact. energy: 0.643 local terms energy: -121.153150 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -470.248114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.248114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980167 (E_RNA) where: Base-Base interactions energy: -357.506 where: short stacking energy: -133.036 Base-Backbone interact. energy: 1.265 local terms energy: -116.021143 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -602.974995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.974995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.567239 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.002 local terms energy: -163.931415 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -590.649981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.649981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047040 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.041 local terms energy: -165.466653 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -582.527356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708790 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.002 local terms energy: -157.190591 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -570.115443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.197726 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.218 local terms energy: -147.875673 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -538.872972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.872972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.729772 (E_RNA) where: Base-Base interactions energy: -391.763 where: short stacking energy: -137.178 Base-Backbone interact. energy: -1.213 local terms energy: -147.753583 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -564.377797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.669207 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.002 local terms energy: -150.746431 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -552.828575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.828575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.288980 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.102 local terms energy: -152.140762 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -501.774806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.774806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.738826 (E_RNA) where: Base-Base interactions energy: -382.707 where: short stacking energy: -142.808 Base-Backbone interact. energy: -0.076 local terms energy: -119.956104 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -507.225442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.225442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.521204 (E_RNA) where: Base-Base interactions energy: -378.102 where: short stacking energy: -145.776 Base-Backbone interact. energy: 1.027 local terms energy: -133.446974 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -463.036037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.036037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.484930 (E_RNA) where: Base-Base interactions energy: -341.236 where: short stacking energy: -116.693 Base-Backbone interact. energy: 2.035 local terms energy: -127.557566 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -606.935561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.935561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007495 (E_RNA) where: Base-Base interactions energy: -443.216 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.239 local terms energy: -163.552361 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -591.470235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.470235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.021110 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.280 local terms energy: -161.974187 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -583.433789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.433789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853756 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.042 local terms energy: -153.822306 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -572.492582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.492582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.705050 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.239 local terms energy: -154.228893 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -566.488400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.488400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.644565 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.124 local terms energy: -143.857572 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -534.867484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.867484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.486523 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.820 local terms energy: -141.035309 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -565.902592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189434 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.126 local terms energy: -150.590504 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -514.034148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.034148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.204718 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.015 local terms energy: -134.750959 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -511.268311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.268311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.447881 (E_RNA) where: Base-Base interactions energy: -372.831 where: short stacking energy: -135.518 Base-Backbone interact. energy: 0.888 local terms energy: -140.504571 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -467.506801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.506801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.018851 (E_RNA) where: Base-Base interactions energy: -350.276 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.113 local terms energy: -120.630360 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -601.627645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897920 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.001 local terms energy: -174.108709 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -584.144320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872048 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.205 local terms energy: -158.086789 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -581.305120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542839 (E_RNA) where: Base-Base interactions energy: -419.966 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.001 local terms energy: -161.575354 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -569.525400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232411 (E_RNA) where: Base-Base interactions energy: -416.095 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.002 local terms energy: -154.134537 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -570.525172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.525172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.917521 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.003 local terms energy: -156.171337 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -555.764206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.764206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.203199 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.004 local terms energy: -145.231726 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -524.457466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.457466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.715141 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.119 local terms energy: -137.358260 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -514.881111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.881111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.799928 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -138.558 Base-Backbone interact. energy: 0.869 local terms energy: -140.643787 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -497.330802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.330802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.067513 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -140.669 Base-Backbone interact. energy: 3.954 local terms energy: -118.285747 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -457.181564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.181564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.363310 (E_RNA) where: Base-Base interactions energy: -329.376 where: short stacking energy: -121.630 Base-Backbone interact. energy: 2.944 local terms energy: -134.931630 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 4.182 (S_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: -595.101897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.101897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351078 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.001 local terms energy: -159.897751 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -595.463295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.463295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.582424 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.001 local terms energy: -166.389870 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -575.043069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192998 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.001 local terms energy: -154.681235 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -570.445632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521029 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.001 local terms energy: -152.285340 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -581.918112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.918112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.333964 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.632 local terms energy: -156.713207 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -560.855482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.272857 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.165 local terms energy: -146.341475 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -518.110223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.110223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.509206 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -141.585 Base-Backbone interact. energy: 0.766 local terms energy: -130.504050 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -527.346545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167096 (E_RNA) where: Base-Base interactions energy: -391.258 where: short stacking energy: -138.078 Base-Backbone interact. energy: -1.324 local terms energy: -135.691020 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -470.135507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.135507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.048137 (E_RNA) where: Base-Base interactions energy: -344.884 where: short stacking energy: -128.174 Base-Backbone interact. energy: 1.163 local terms energy: -128.327417 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -466.331452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.331452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.521474 (E_RNA) where: Base-Base interactions energy: -350.928 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.121 local terms energy: -117.473041 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -588.323358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587179 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.001 local terms energy: -168.105074 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -588.153463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.153463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583317 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.001 local terms energy: -156.769355 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -577.387313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.387313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.701117 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.004 local terms energy: -150.999877 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -566.896692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067332 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.001 local terms energy: -148.246112 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -575.671523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.962949 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.002 local terms energy: -153.865707 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -562.419285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.419285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.616637 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.000 local terms energy: -148.197799 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -519.464918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.464918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.796250 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.341 local terms energy: -138.953883 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -490.180069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.180069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547483 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -132.329 Base-Backbone interact. energy: -1.496 local terms energy: -135.894046 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -490.217550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.217550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.541049 (E_RNA) where: Base-Base interactions energy: -362.806 where: short stacking energy: -131.711 Base-Backbone interact. energy: 5.567 local terms energy: -133.301899 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -463.323652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.323652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.560447 (E_RNA) where: Base-Base interactions energy: -354.220 where: short stacking energy: -129.013 Base-Backbone interact. energy: 1.286 local terms energy: -112.626753 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -603.961425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.961425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.018877 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.241 local terms energy: -164.878320 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.871231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.982321 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.042 local terms energy: -158.030788 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -566.050779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.050779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.494966 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.020 local terms energy: -142.543830 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -576.615787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.615787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986159 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.001 local terms energy: -160.655555 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -569.712533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.712533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.977063 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.157 local terms energy: -156.223564 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -550.947258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.947258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.190410 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.019 local terms energy: -143.610553 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -501.208038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.208038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.855063 (E_RNA) where: Base-Base interactions energy: -384.949 where: short stacking energy: -137.219 Base-Backbone interact. energy: 2.059 local terms energy: -119.965820 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -515.928310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.928310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.037503 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.308 local terms energy: -138.437567 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -498.590643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.590643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.632880 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -132.516 Base-Backbone interact. energy: 0.594 local terms energy: -128.566058 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -471.487205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.487205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.665819 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -128.195 Base-Backbone interact. energy: 0.598 local terms energy: -123.469522 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -601.114533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.298763 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.000 local terms energy: -165.657319 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -588.026398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.026398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240548 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.001 local terms energy: -159.613038 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -574.500637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.500637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614649 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -160.070 Base-Backbone interact. energy: 0.085 local terms energy: -159.877756 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -572.888708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.888708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.290913 (E_RNA) where: Base-Base interactions energy: -418.341 where: short stacking energy: -159.755 Base-Backbone interact. energy: 1.696 local terms energy: -156.645374 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -574.528512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.528512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855582 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.000 local terms energy: -150.949645 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -503.542655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.542655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.209672 (E_RNA) where: Base-Base interactions energy: -366.448 where: short stacking energy: -135.025 Base-Backbone interact. energy: -0.546 local terms energy: -138.216159 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -556.262527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.262527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.693285 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.003 local terms energy: -150.619282 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -519.231427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.231427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.675849 (E_RNA) where: Base-Base interactions energy: -401.742 where: short stacking energy: -143.851 Base-Backbone interact. energy: -0.626 local terms energy: -117.308321 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -501.710838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.710838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.569669 (E_RNA) where: Base-Base interactions energy: -376.067 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.569 local terms energy: -127.249790 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -462.849560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.849560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.142965 (E_RNA) where: Base-Base interactions energy: -337.522 where: short stacking energy: -117.081 Base-Backbone interact. energy: -0.377 local terms energy: -127.243256 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -602.501156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.590512 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.003 local terms energy: -169.014727 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -595.712551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.761420 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.003 local terms energy: -166.424592 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -574.006065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.195846 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -163.732 Base-Backbone interact. energy: 1.425 local terms energy: -150.923212 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -574.927729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446128 (E_RNA) where: Base-Base interactions energy: -415.075 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.001 local terms energy: -160.369948 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -573.686115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.686115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156542 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.153 local terms energy: -153.577830 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -506.446519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.446519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.616539 (E_RNA) where: Base-Base interactions energy: -369.266 where: short stacking energy: -135.561 Base-Backbone interact. energy: 1.126 local terms energy: -139.475667 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -557.379335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.379335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860458 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.229 local terms energy: -143.005023 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -500.600292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.600292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.823214 (E_RNA) where: Base-Base interactions energy: -376.090 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.611 local terms energy: -125.122500 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -489.207769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.207769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.008590 (E_RNA) where: Base-Base interactions energy: -373.630 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.257 local terms energy: -116.122071 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -487.575500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.575500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.635128 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -131.806 Base-Backbone interact. energy: -0.368 local terms energy: -122.559593 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -596.696485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073662 (E_RNA) where: Base-Base interactions energy: -422.129 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.006 local terms energy: -174.938190 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -590.300697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.300697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404845 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.024 local terms energy: -160.063701 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -583.765329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903062 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -165.463 Base-Backbone interact. energy: 0.975 local terms energy: -161.301526 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -577.801340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079779 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.001 local terms energy: -154.111892 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -579.622109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.622109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981555 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.001 local terms energy: -163.748111 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -566.565615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.565615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131080 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.006 local terms energy: -156.250298 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -490.715837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.715837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.769126 (E_RNA) where: Base-Base interactions energy: -355.467 where: short stacking energy: -130.414 Base-Backbone interact. energy: 1.409 local terms energy: -139.710835 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -503.492253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.492253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.397622 (E_RNA) where: Base-Base interactions energy: -374.993 where: short stacking energy: -135.664 Base-Backbone interact. energy: 0.468 local terms energy: -129.872501 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -481.063095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.063095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.901319 (E_RNA) where: Base-Base interactions energy: -357.656 where: short stacking energy: -128.974 Base-Backbone interact. energy: 0.103 local terms energy: -124.578649 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -483.596008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.596008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.840821 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -134.679 Base-Backbone interact. energy: 0.846 local terms energy: -118.453733 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -599.603709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.603709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.139845 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.123 local terms energy: -166.331637 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -590.725487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.725487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902983 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.003 local terms energy: -165.928675 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -585.725730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.725730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867224 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -167.052 Base-Backbone interact. energy: 0.008 local terms energy: -162.909049 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -569.193721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.193721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645175 (E_RNA) where: Base-Base interactions energy: -420.588 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.003 local terms energy: -150.092983 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.451 (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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -577.474857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725994 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.003 local terms energy: -160.163948 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -561.523045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815707 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.002 local terms energy: -146.977380 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -507.182218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.182218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.047880 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -138.496 Base-Backbone interact. energy: 1.059 local terms energy: -138.709480 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -502.993925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.993925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.212511 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -138.881 Base-Backbone interact. energy: 0.523 local terms energy: -128.287273 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -517.124844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.124844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.556139 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -140.748 Base-Backbone interact. energy: 0.583 local terms energy: -128.690661 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -486.598916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.598916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.104714 (E_RNA) where: Base-Base interactions energy: -362.139 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.179 local terms energy: -128.594002 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -594.293966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686768 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.034 local terms energy: -165.472484 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -594.272289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.272289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395255 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.001 local terms energy: -168.671284 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -581.809180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123222 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -158.981 Base-Backbone interact. energy: 0.069 local terms energy: -160.488206 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -569.958656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.958656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.075627 (E_RNA) where: Base-Base interactions energy: -413.444 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.003 local terms energy: -156.628407 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -574.181563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.181563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.498951 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.002 local terms energy: -157.893641 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -507.937600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.081111 (E_RNA) where: Base-Base interactions energy: -367.745 where: short stacking energy: -131.401 Base-Backbone interact. energy: -1.193 local terms energy: -140.143574 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -561.371398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.831189 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -152.446 Base-Backbone interact. energy: 0.062 local terms energy: -162.209677 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -507.831184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.831184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.387352 (E_RNA) where: Base-Base interactions energy: -365.848 where: short stacking energy: -138.832 Base-Backbone interact. energy: 0.474 local terms energy: -146.631333 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -491.890291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.890291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.984638 (E_RNA) where: Base-Base interactions energy: -368.495 where: short stacking energy: -134.203 Base-Backbone interact. energy: 3.164 local terms energy: -127.653648 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -486.041257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.041257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.962343 (E_RNA) where: Base-Base interactions energy: -370.958 where: short stacking energy: -134.777 Base-Backbone interact. energy: 1.131 local terms energy: -117.135350 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -609.313229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.313229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.507207 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.008 local terms energy: -173.110124 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -587.250889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.250889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391078 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.000 local terms energy: -167.189558 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -583.998275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467094 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.003 local terms energy: -163.253259 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -567.985501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.985501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.091158 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.001 local terms energy: -150.922027 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -573.687426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.687426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980417 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.281 local terms energy: -163.004690 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -519.403912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.403912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.608483 (E_RNA) where: Base-Base interactions energy: -381.985 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.154 local terms energy: -141.469084 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -545.219880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.219880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.577758 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.002 local terms energy: -138.427381 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -493.416141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.416141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.834947 (E_RNA) where: Base-Base interactions energy: -356.810 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.414 local terms energy: -137.610365 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -494.079503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.079503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.815362 (E_RNA) where: Base-Base interactions energy: -363.981 where: short stacking energy: -123.385 Base-Backbone interact. energy: 2.918 local terms energy: -137.752417 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -476.452698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.452698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.399267 (E_RNA) where: Base-Base interactions energy: -354.994 where: short stacking energy: -128.027 Base-Backbone interact. energy: 0.054 local terms energy: -127.458860 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -594.310483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.310483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554265 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.122 local terms energy: -162.342642 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -586.669354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.669354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.025844 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.000 local terms energy: -161.917367 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -586.457118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.778418 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.001 local terms energy: -157.593736 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -570.512326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.512326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.839520 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.009 local terms energy: -146.662244 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -569.193125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.193125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.687283 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.015 local terms energy: -153.263305 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -559.210470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.210470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540284 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.087 local terms energy: -154.824257 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -510.103407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.103407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.028784 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.985 local terms energy: -144.963724 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -487.430268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.430268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.088918 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.262 local terms energy: -116.852881 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -500.865931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.865931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.131402 (E_RNA) where: Base-Base interactions energy: -380.030 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.709 local terms energy: -121.602143 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -484.354731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.354731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.403196 (E_RNA) where: Base-Base interactions energy: -372.587 where: short stacking energy: -133.242 Base-Backbone interact. energy: -0.813 local terms energy: -112.003618 where: bonds (distance) C4'-P energy: -8.096 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -599.500776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711679 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.000 local terms energy: -163.561698 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -592.334946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.427784 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.001 local terms energy: -155.529877 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -584.886985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083878 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.003 local terms energy: -159.738976 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -583.103278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.103278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935248 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.001 local terms energy: -162.623808 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -562.890100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997081 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.105 local terms energy: -148.597473 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -553.162545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267576 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.490 local terms energy: -150.576455 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -508.685010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.685010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.700645 (E_RNA) where: Base-Base interactions energy: -371.665 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.286 local terms energy: -137.749489 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -502.184747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.184747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.741639 (E_RNA) where: Base-Base interactions energy: -375.321 where: short stacking energy: -135.454 Base-Backbone interact. energy: -0.005 local terms energy: -127.416056 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -497.549408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.549408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.280995 (E_RNA) where: Base-Base interactions energy: -369.810 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.126 local terms energy: -128.606156 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -489.845624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.845624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.652147 (E_RNA) where: Base-Base interactions energy: -360.290 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.333 local terms energy: -134.029556 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -608.445630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.445630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750858 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.000 local terms energy: -170.598695 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -590.580902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033986 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.001 local terms energy: -158.835185 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -579.595055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.595055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282900 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.000 local terms energy: -165.008818 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -587.446671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668672 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.212 local terms energy: -157.309586 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -555.239278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833435 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.014 local terms energy: -149.163896 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -560.676463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.676463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748759 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.005 local terms energy: -152.193868 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -500.817956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.817956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.692924 (E_RNA) where: Base-Base interactions energy: -377.477 where: short stacking energy: -130.280 Base-Backbone interact. energy: -0.548 local terms energy: -123.668776 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -487.599558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.599558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.665249 (E_RNA) where: Base-Base interactions energy: -368.789 where: short stacking energy: -132.837 Base-Backbone interact. energy: 0.359 local terms energy: -120.235001 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -497.624614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.624614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.819488 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -136.513 Base-Backbone interact. energy: -0.211 local terms energy: -119.449896 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -486.059578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.059578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.692075 (E_RNA) where: Base-Base interactions energy: -358.829 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.351 local terms energy: -128.512390 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -599.051926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.051926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387443 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.045 local terms energy: -166.232756 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -591.340517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.340517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377708 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.588 local terms energy: -157.649034 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -577.759301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519895 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.005 local terms energy: -153.493381 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -574.974828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395909 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.003 local terms energy: -165.517616 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -565.010258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.010258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.235539 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.015 local terms energy: -155.759140 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -557.735890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.735890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848626 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.002 local terms energy: -146.110020 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -516.852586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.852586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.455147 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -140.242 Base-Backbone interact. energy: 0.562 local terms energy: -139.622778 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -514.609844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.110743 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -139.636 Base-Backbone interact. energy: 3.371 local terms energy: -132.416930 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -503.694498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.694498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.238576 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.348 local terms energy: -133.449880 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -480.489072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.489072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.732172 (E_RNA) where: Base-Base interactions energy: -358.689 where: short stacking energy: -132.175 Base-Backbone interact. energy: -1.510 local terms energy: -121.532704 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -588.851006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.433572 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.280 local terms energy: -161.254091 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -587.881199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.881199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439891 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.019 local terms energy: -170.042979 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -579.704522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.704522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.243332 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.294 local terms energy: -164.683915 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -577.805975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.805975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886316 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -164.363 Base-Backbone interact. energy: 0.981 local terms energy: -160.243011 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -561.379496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.379496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.749929 (E_RNA) where: Base-Base interactions energy: -408.052 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.006 local terms energy: -154.000690 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -568.391657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.391657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.827933 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.160 local terms energy: -157.896331 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -508.768867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.768867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.401641 (E_RNA) where: Base-Base interactions energy: -380.630 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.012 local terms energy: -129.760345 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -506.278982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.084288 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.042 local terms energy: -129.062519 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -502.428967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.428967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.423318 (E_RNA) where: Base-Base interactions energy: -377.566 where: short stacking energy: -142.898 Base-Backbone interact. energy: 0.114 local terms energy: -125.971265 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -480.982093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.982093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.359349 (E_RNA) where: Base-Base interactions energy: -358.263 where: short stacking energy: -127.050 Base-Backbone interact. energy: 1.600 local terms energy: -125.834210 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -595.157476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.157476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.301480 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.001 local terms energy: -159.381451 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -593.527463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.527463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733881 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.001 local terms energy: -159.435192 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -585.059770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.059770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439598 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.219 local terms energy: -154.831147 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -572.918740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200458 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.000 local terms energy: -160.570092 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -579.545548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.545548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.995690 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.017 local terms energy: -163.380013 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -566.908179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.304573 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.007 local terms energy: -150.053712 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -521.497781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.497781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.715844 (E_RNA) where: Base-Base interactions energy: -382.388 where: short stacking energy: -142.627 Base-Backbone interact. energy: -1.255 local terms energy: -140.072493 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -485.657392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.657392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293413 (E_RNA) where: Base-Base interactions energy: -355.448 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.118 local terms energy: -131.726456 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -511.907207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.907207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.279202 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.759 local terms energy: -134.525023 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -468.929472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.929472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.740254 (E_RNA) where: Base-Base interactions energy: -345.468 where: short stacking energy: -125.921 Base-Backbone interact. energy: 0.352 local terms energy: -124.624457 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -595.717825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895677 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.280 local terms energy: -166.827235 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -589.224387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.534234 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.001 local terms energy: -162.450371 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -570.618119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.618119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.849634 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.591 local terms energy: -147.623394 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -580.369031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.508416 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.450 local terms energy: -157.738110 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -567.768821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.768821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100541 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.001 local terms energy: -153.766933 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -559.614363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.614363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.725671 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.036 local terms energy: -149.361165 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -519.073130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.073130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.175911 (E_RNA) where: Base-Base interactions energy: -382.674 where: short stacking energy: -144.237 Base-Backbone interact. energy: 1.857 local terms energy: -141.419014 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -506.077268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.077268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.349799 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -139.849 Base-Backbone interact. energy: 3.078 local terms energy: -124.336164 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 2.273 (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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -480.631462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.631462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.894700 (E_RNA) where: Base-Base interactions energy: -358.814 where: short stacking energy: -137.322 Base-Backbone interact. energy: 2.720 local terms energy: -126.406666 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -478.146754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.146754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.951694 (E_RNA) where: Base-Base interactions energy: -353.200 where: short stacking energy: -130.146 Base-Backbone interact. energy: 2.105 local terms energy: -127.857253 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -591.493909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666555 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.001 local terms energy: -157.351861 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -590.273479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622904 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.294 local terms energy: -159.283656 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -578.306098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757358 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.001 local terms energy: -160.674927 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -572.769364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.195057 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.156 local terms energy: -159.257539 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -568.469549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918956 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.046 local terms energy: -147.361233 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -564.582288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.582288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.088772 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.123 local terms energy: -157.799136 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -524.530055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.530055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.949546 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -143.687 Base-Backbone interact. energy: 1.744 local terms energy: -139.842948 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -493.088508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.088508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.806067 (E_RNA) where: Base-Base interactions energy: -375.350 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.655 local terms energy: -119.837979 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -479.544622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.544622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.226249 (E_RNA) where: Base-Base interactions energy: -348.739 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.057 local terms energy: -132.430661 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -490.050416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.050416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.305258 (E_RNA) where: Base-Base interactions energy: -363.395 where: short stacking energy: -134.700 Base-Backbone interact. energy: 0.235 local terms energy: -128.182314 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -592.560799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.560799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700895 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.001 local terms energy: -164.299792 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -593.383062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.480672 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.001 local terms energy: -164.636934 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -584.062351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398302 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.293 local terms energy: -159.727564 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -574.769178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.769178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.482558 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.078 local terms energy: -157.845018 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -563.293948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.293948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545604 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.007 local terms energy: -157.339292 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -560.494493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.494493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105801 (E_RNA) where: Base-Base interactions energy: -410.174 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.212 local terms energy: -150.720031 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -518.296844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.296844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.941327 (E_RNA) where: Base-Base interactions energy: -381.717 where: short stacking energy: -135.595 Base-Backbone interact. energy: 0.199 local terms energy: -137.423059 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -499.337119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.337119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474731 (E_RNA) where: Base-Base interactions energy: -375.761 where: short stacking energy: -145.643 Base-Backbone interact. energy: -1.102 local terms energy: -125.611422 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 3.138 (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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -482.436009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.436009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.443879 (E_RNA) where: Base-Base interactions energy: -355.805 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.376 local terms energy: -127.262717 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -476.681122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.681122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.048590 (E_RNA) where: Base-Base interactions energy: -354.245 where: short stacking energy: -128.867 Base-Backbone interact. energy: 0.105 local terms energy: -125.149837 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -590.473143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.549037 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.280 local terms energy: -166.573754 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -589.939261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.274534 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.003 local terms energy: -161.550758 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -576.902362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.902362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029424 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.001 local terms energy: -152.066357 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -578.472722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.472722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.683015 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.001 local terms energy: -153.182293 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -566.655209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.292208 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.015 local terms energy: -145.196253 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -562.429150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.429150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.862925 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.622 local terms energy: -153.747858 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -509.288590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.288590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.952545 (E_RNA) where: Base-Base interactions energy: -378.900 where: short stacking energy: -139.130 Base-Backbone interact. energy: 2.207 local terms energy: -134.440067 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -487.634269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.634269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.631305 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -138.273 Base-Backbone interact. energy: 3.473 local terms energy: -123.605987 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 2.997 (S_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: 246 Temperature: 1.300000 Total energy: -486.344606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.344606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.289312 (E_RNA) where: Base-Base interactions energy: -371.562 where: short stacking energy: -139.423 Base-Backbone interact. energy: 1.973 local terms energy: -118.699948 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -473.593185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.593185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.917628 (E_RNA) where: Base-Base interactions energy: -351.603 where: short stacking energy: -125.284 Base-Backbone interact. energy: 0.010 local terms energy: -125.324179 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -597.242955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.472239 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.000 local terms energy: -172.234485 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -589.190396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.190396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.307397 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.000 local terms energy: -165.386060 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -582.379557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846302 (E_RNA) where: Base-Base interactions energy: -421.847 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.027 local terms energy: -160.972071 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -580.522648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577180 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.001 local terms energy: -158.461814 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -573.150984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260394 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.002 local terms energy: -150.954822 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -562.688985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.688985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046864 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.002 local terms energy: -144.169736 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -509.638049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.638049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.977654 (E_RNA) where: Base-Base interactions energy: -373.935 where: short stacking energy: -140.156 Base-Backbone interact. energy: 1.650 local terms energy: -140.837747 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -481.557677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.557677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.020474 (E_RNA) where: Base-Base interactions energy: -367.727 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.218 local terms energy: -118.530021 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -471.309406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.309406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.425410 (E_RNA) where: Base-Base interactions energy: -358.802 where: short stacking energy: -128.937 Base-Backbone interact. energy: 0.222 local terms energy: -117.568671 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -484.156396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.156396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.677474 (E_RNA) where: Base-Base interactions energy: -362.824 where: short stacking energy: -123.067 Base-Backbone interact. energy: 0.183 local terms energy: -123.036347 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -598.056729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.056729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309419 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.000 local terms energy: -171.522681 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -593.692841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.720703 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.001 local terms energy: -154.464835 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -589.898652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.898652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097797 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.001 local terms energy: -161.605765 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -571.655181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430327 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.173 local terms energy: -152.546588 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -573.103805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.539113 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.001 local terms energy: -154.194106 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -566.376559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.478940 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.244 local terms energy: -147.184561 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -520.219389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.219389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.757366 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -141.611 Base-Backbone interact. energy: 0.011 local terms energy: -130.514123 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -510.065250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.065250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.108968 (E_RNA) where: Base-Base interactions energy: -372.649 where: short stacking energy: -136.552 Base-Backbone interact. energy: 1.080 local terms energy: -142.011784 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -482.091681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.091681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.924691 (E_RNA) where: Base-Base interactions energy: -363.193 where: short stacking energy: -135.278 Base-Backbone interact. energy: 1.560 local terms energy: -126.000035 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -463.650594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.650594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.437928 (E_RNA) where: Base-Base interactions energy: -337.222 where: short stacking energy: -115.686 Base-Backbone interact. energy: 0.241 local terms energy: -128.456887 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -598.073467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297492 (E_RNA) where: Base-Base interactions energy: -427.965 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.293 local terms energy: -170.173475 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -592.586023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.586023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759760 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.001 local terms energy: -168.809828 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -585.348055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.678667 (E_RNA) where: Base-Base interactions energy: -437.617 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.004 local terms energy: -148.057914 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -589.405455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029110 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.001 local terms energy: -160.129455 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -565.173101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.173101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.375149 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.022 local terms energy: -153.014981 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -564.868494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.868494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495488 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.002 local terms energy: -152.684334 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -516.078616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.078616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.678226 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -147.069 Base-Backbone interact. energy: 1.456 local terms energy: -126.323294 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -510.404875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.294779 (E_RNA) where: Base-Base interactions energy: -376.872 where: short stacking energy: -136.612 Base-Backbone interact. energy: 2.515 local terms energy: -138.824961 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 1.890 (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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -491.995513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.995513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.790754 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -132.229 Base-Backbone interact. energy: 2.820 local terms energy: -133.335263 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -469.644988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.644988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.720225 (E_RNA) where: Base-Base interactions energy: -345.254 where: short stacking energy: -124.154 Base-Backbone interact. energy: -0.005 local terms energy: -128.544980 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -592.421435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568084 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.042 local terms energy: -158.546769 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -586.478744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.478744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.836590 (E_RNA) where: Base-Base interactions energy: -420.205 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.002 local terms energy: -167.044458 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -586.473827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.810114 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.001 local terms energy: -158.585287 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -570.883039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.883039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.360095 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.008 local terms energy: -166.883262 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -568.644694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774821 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.000 local terms energy: -157.380360 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -551.104276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.104276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.718511 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.003 local terms energy: -145.936553 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -506.160234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.160234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.371349 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -134.963 Base-Backbone interact. energy: -0.515 local terms energy: -137.423912 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -518.293656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.293656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.998059 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.608 local terms energy: -136.905098 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -480.347647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.347647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.851131 (E_RNA) where: Base-Base interactions energy: -361.999 where: short stacking energy: -133.315 Base-Backbone interact. energy: 0.305 local terms energy: -123.430861 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -452.700695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.700695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.212861 (E_RNA) where: Base-Base interactions energy: -341.602 where: short stacking energy: -122.629 Base-Backbone interact. energy: 1.019 local terms energy: -115.983653 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -595.741028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839945 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.000 local terms energy: -167.527397 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -589.167657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.167657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467996 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.004 local terms energy: -162.813374 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -582.094639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.094639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534543 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.008 local terms energy: -162.525246 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -569.301443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715460 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.588 local terms energy: -158.870653 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -575.327910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694813 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.002 local terms energy: -156.678039 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -550.554757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.554757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883777 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.023 local terms energy: -135.018382 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -497.141005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.141005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.778217 (E_RNA) where: Base-Base interactions energy: -365.850 where: short stacking energy: -134.059 Base-Backbone interact. energy: 1.961 local terms energy: -134.889238 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -527.038749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.038749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.081628 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.512 local terms energy: -142.943443 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -493.878998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.878998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.102014 (E_RNA) where: Base-Base interactions energy: -371.310 where: short stacking energy: -132.545 Base-Backbone interact. energy: 1.384 local terms energy: -126.176063 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 2.223 (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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -461.740516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.740516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.342095 (E_RNA) where: Base-Base interactions energy: -352.500 where: short stacking energy: -127.637 Base-Backbone interact. energy: 0.777 local terms energy: -115.619133 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 5.602 (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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -596.017012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.205307 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.003 local terms energy: -161.683640 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -587.752163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054033 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.002 local terms energy: -157.928251 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -575.728015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207002 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.001 local terms energy: -154.858775 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -582.056056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415222 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.280 local terms energy: -161.399670 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -569.956768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417986 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.032 local terms energy: -152.525018 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -553.677178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.677178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.497647 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.020 local terms energy: -139.553187 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -515.825321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.825321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.769501 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -137.138 Base-Backbone interact. energy: -2.222 local terms energy: -138.741208 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -519.107801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.233232 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -143.826 Base-Backbone interact. energy: 0.302 local terms energy: -130.300982 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -495.454249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.454249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.212958 (E_RNA) where: Base-Base interactions energy: -363.553 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.945 local terms energy: -132.715565 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 1.759 (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: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -478.226710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.226710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.484124 (E_RNA) where: Base-Base interactions energy: -346.926 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.082 local terms energy: -132.475825 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -592.111248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473661 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.297 local terms energy: -166.182704 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -579.868144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.011451 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.002 local terms energy: -155.368946 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -581.439198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.439198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.587720 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.000 local terms energy: -152.144667 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -580.157930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.157930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289211 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.156 local terms energy: -152.965184 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -575.162840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.162840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276555 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.005 local terms energy: -160.666506 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -560.288820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.288820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.689679 (E_RNA) where: Base-Base interactions energy: -404.386 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.002 local terms energy: -156.300915 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -510.876543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.088578 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.892 local terms energy: -128.340364 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -492.262554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.262554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.479638 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.174 local terms energy: -125.657458 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -489.894502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.894502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.533606 (E_RNA) where: Base-Base interactions energy: -371.258 where: short stacking energy: -142.190 Base-Backbone interact. energy: 0.164 local terms energy: -123.439702 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -472.256713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.256713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.543840 (E_RNA) where: Base-Base interactions energy: -342.565 where: short stacking energy: -122.834 Base-Backbone interact. energy: -0.010 local terms energy: -133.968607 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -585.745059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.784913 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.005 local terms energy: -167.006883 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -588.820315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931412 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.003 local terms energy: -160.795979 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -579.470962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.470962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842709 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.001 local terms energy: -149.664990 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -580.073679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.331161 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.001 local terms energy: -158.771836 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -560.921212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.206512 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.044 local terms energy: -152.095816 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -570.555994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.857517 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.003 local terms energy: -155.262270 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -511.594608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.594608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.228678 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -141.348 Base-Backbone interact. energy: 0.054 local terms energy: -138.573073 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -499.940683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.219443 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -140.396 Base-Backbone interact. energy: 1.946 local terms energy: -121.432841 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -492.266312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.984491 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -135.755 Base-Backbone interact. energy: 5.888 local terms energy: -132.941998 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -478.200131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.200131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.662818 (E_RNA) where: Base-Base interactions energy: -354.801 where: short stacking energy: -137.418 Base-Backbone interact. energy: -0.643 local terms energy: -125.900660 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -592.422216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620806 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.574 local terms energy: -169.400388 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -588.701339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126818 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.001 local terms energy: -169.156099 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -577.761406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040932 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.003 local terms energy: -154.966717 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -577.159245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501805 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.016 local terms energy: -158.319734 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -563.461406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518237 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.280 local terms energy: -150.701564 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -559.034185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.189882 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.001 local terms energy: -146.255592 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -525.030086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.030086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.215009 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -144.259 Base-Backbone interact. energy: 0.453 local terms energy: -139.466968 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -502.341468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.341468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.583688 (E_RNA) where: Base-Base interactions energy: -371.306 where: short stacking energy: -137.019 Base-Backbone interact. energy: 1.159 local terms energy: -133.436772 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -502.570575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.570575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.410674 (E_RNA) where: Base-Base interactions energy: -370.624 where: short stacking energy: -139.812 Base-Backbone interact. energy: 1.564 local terms energy: -135.351228 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -473.720682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.720682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.581995 (E_RNA) where: Base-Base interactions energy: -353.457 where: short stacking energy: -123.244 Base-Backbone interact. energy: 0.700 local terms energy: -121.957259 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -592.332916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.332916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.549744 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.001 local terms energy: -169.351343 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -591.691199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.856543 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.047 local terms energy: -162.673273 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -580.045259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.045259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.326836 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.006 local terms energy: -155.486813 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -565.391628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.391628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.525381 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.006 local terms energy: -153.593318 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -575.619580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691817 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.122 local terms energy: -155.712689 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -562.041329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.041329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192549 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.003 local terms energy: -143.745822 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -514.438533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.438533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.074852 (E_RNA) where: Base-Base interactions energy: -368.448 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.297 local terms energy: -147.329528 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -504.662471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.662471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.318625 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -138.419 Base-Backbone interact. energy: -1.027 local terms energy: -127.674320 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -486.441812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.441812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.962063 (E_RNA) where: Base-Base interactions energy: -362.153 where: short stacking energy: -136.621 Base-Backbone interact. energy: 2.072 local terms energy: -128.025140 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -477.256057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.256057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.779100 (E_RNA) where: Base-Base interactions energy: -360.049 where: short stacking energy: -136.597 Base-Backbone interact. energy: 3.469 local terms energy: -124.166448 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -587.984673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.984673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089362 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.000 local terms energy: -157.846295 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -587.727461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.727461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035896 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.007 local terms energy: -156.523640 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -577.372982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.372982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.780295 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.404 local terms energy: -152.554681 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -582.626677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.722043 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -158.034 Base-Backbone interact. energy: 0.052 local terms energy: -158.420902 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -571.922263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.922263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.511056 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.008 local terms energy: -157.369658 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.589 (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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -560.323972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.323972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.669339 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.009 local terms energy: -158.446363 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -503.187541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.187541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.451250 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -143.829 Base-Backbone interact. energy: 1.086 local terms energy: -133.085658 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -494.352729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.352729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.291079 (E_RNA) where: Base-Base interactions energy: -360.102 where: short stacking energy: -130.064 Base-Backbone interact. energy: 1.115 local terms energy: -137.317729 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -496.889683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.889683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.096142 (E_RNA) where: Base-Base interactions energy: -365.674 where: short stacking energy: -127.587 Base-Backbone interact. energy: 0.341 local terms energy: -135.762564 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -496.577862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.577862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.692440 (E_RNA) where: Base-Base interactions energy: -364.107 where: short stacking energy: -132.762 Base-Backbone interact. energy: 1.468 local terms energy: -135.264166 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -596.476296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.727405 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.002 local terms energy: -172.039141 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -587.379661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.379661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480361 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.000 local terms energy: -157.451484 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -575.032769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296279 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.001 local terms energy: -158.853336 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -572.140799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434411 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.012 local terms energy: -145.917906 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -556.317021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.317021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.416702 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.003 local terms energy: -143.251352 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -576.006124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.006124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239092 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.002 local terms energy: -152.868143 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -501.744134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.744134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.181328 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -145.732 Base-Backbone interact. energy: 1.060 local terms energy: -123.384548 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -514.012254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.012254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.162739 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.195 local terms energy: -137.010866 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -518.622598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.622598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.302065 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -147.808 Base-Backbone interact. energy: 0.688 local terms energy: -124.708665 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -481.142780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.142780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.452943 (E_RNA) where: Base-Base interactions energy: -369.454 where: short stacking energy: -124.870 Base-Backbone interact. energy: 1.700 local terms energy: -114.699683 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -598.954682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.954682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262532 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.000 local terms energy: -170.296717 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -588.926280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.037229 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.001 local terms energy: -162.823904 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -579.743915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.743915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652100 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.041 local terms energy: -166.583539 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -558.280961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.280961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414436 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -157.236 Base-Backbone interact. energy: 0.049 local terms energy: -143.698377 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -562.140734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.140734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175048 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.000 local terms energy: -152.657609 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -571.680276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.680276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913604 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.003 local terms energy: -155.956651 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -505.489178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.489178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.771575 (E_RNA) where: Base-Base interactions energy: -362.441 where: short stacking energy: -137.307 Base-Backbone interact. energy: 2.812 local terms energy: -148.142577 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 2.282 (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: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -515.992406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545182 (E_RNA) where: Base-Base interactions energy: -379.754 where: short stacking energy: -142.896 Base-Backbone interact. energy: 2.319 local terms energy: -139.110175 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -497.361300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.361300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.418817 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -136.297 Base-Backbone interact. energy: 1.510 local terms energy: -127.559176 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -478.660717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.660717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.661463 (E_RNA) where: Base-Base interactions energy: -355.109 where: short stacking energy: -130.577 Base-Backbone interact. energy: 0.058 local terms energy: -124.610809 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -589.716110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.716110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087279 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.004 local terms energy: -160.125472 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -583.149211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.149211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.306704 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.002 local terms energy: -156.654101 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -587.037057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.037057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.358684 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.042 local terms energy: -164.563938 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -562.619217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748156 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.218 local terms energy: -148.704649 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -563.796577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941278 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.105 local terms energy: -146.796399 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -579.754131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166020 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.000 local terms energy: -149.912765 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -532.618437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.618437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.552768 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.514 local terms energy: -148.410527 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -502.127242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.127242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.273847 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -146.047 Base-Backbone interact. energy: 1.365 local terms energy: -133.404775 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -457.997940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.997940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.253968 (E_RNA) where: Base-Base interactions energy: -350.332 where: short stacking energy: -134.557 Base-Backbone interact. energy: 2.645 local terms energy: -113.601057 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -476.257265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.257265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.364154 (E_RNA) where: Base-Base interactions energy: -356.100 where: short stacking energy: -133.727 Base-Backbone interact. energy: 1.175 local terms energy: -126.488831 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -586.577689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.577689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721084 (E_RNA) where: Base-Base interactions energy: -433.376 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.002 local terms energy: -153.440941 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -589.131844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812024 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.001 local terms energy: -167.018312 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -599.388762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.388762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.516921 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.002 local terms energy: -167.796952 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -569.320223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.430538 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.008 local terms energy: -156.784968 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -564.093500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.456305 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.001 local terms energy: -148.368317 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -563.701366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.969245 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.001 local terms energy: -145.863272 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -528.950864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.950864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.785966 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.091 local terms energy: -145.056032 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -504.224190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.224190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.964089 (E_RNA) where: Base-Base interactions energy: -369.317 where: short stacking energy: -137.791 Base-Backbone interact. energy: 0.397 local terms energy: -137.043852 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -465.742437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.742437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.062966 (E_RNA) where: Base-Base interactions energy: -329.371 where: short stacking energy: -115.714 Base-Backbone interact. energy: 1.374 local terms energy: -144.345182 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -480.255062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.255062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.020844 (E_RNA) where: Base-Base interactions energy: -367.366 where: short stacking energy: -138.811 Base-Backbone interact. energy: 3.536 local terms energy: -126.000618 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -597.830434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.830434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074739 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.004 local terms energy: -167.516427 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -598.582906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.582906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.757881 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.000 local terms energy: -171.950602 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -579.252746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.252746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.445790 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.001 local terms energy: -160.021594 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -576.562079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.562079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698537 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.239 local terms energy: -160.382295 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -567.612654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.612654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968264 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.002 local terms energy: -150.265730 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -548.139524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.139524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741161 (E_RNA) where: Base-Base interactions energy: -410.048 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.328 local terms energy: -138.365031 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -527.685893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.685893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.238888 (E_RNA) where: Base-Base interactions energy: -388.643 where: short stacking energy: -145.545 Base-Backbone interact. energy: 1.937 local terms energy: -141.533187 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -496.204840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.204840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.064232 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.053 local terms energy: -126.196110 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -490.033300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.033300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.027634 (E_RNA) where: Base-Base interactions energy: -363.690 where: short stacking energy: -133.420 Base-Backbone interact. energy: 1.015 local terms energy: -128.352260 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -467.828020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.828020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.853287 (E_RNA) where: Base-Base interactions energy: -358.001 where: short stacking energy: -132.194 Base-Backbone interact. energy: 0.042 local terms energy: -110.893649 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -592.602503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774764 (E_RNA) where: Base-Base interactions energy: -431.868 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.005 local terms energy: -160.901719 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -592.381497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.381497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.477576 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -162.866 Base-Backbone interact. energy: 0.521 local terms energy: -172.871437 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -576.651468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.651468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006649 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.000 local terms energy: -159.067713 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -580.257807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523661 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.289 local terms energy: -150.250595 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -567.132373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.132373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366633 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.333 local terms energy: -152.663870 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -531.571803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.571803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.444226 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -147.240 Base-Backbone interact. energy: 3.755 local terms energy: -145.981740 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -539.402272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.402272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.106208 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -147.133 Base-Backbone interact. energy: 0.541 local terms energy: -151.533964 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -497.295241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.295241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.856925 (E_RNA) where: Base-Base interactions energy: -372.928 where: short stacking energy: -139.294 Base-Backbone interact. energy: 0.021 local terms energy: -124.949453 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -488.661859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.661859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.927119 (E_RNA) where: Base-Base interactions energy: -367.609 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.100 local terms energy: -123.219022 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -444.267632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.267632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.939605 (E_RNA) where: Base-Base interactions energy: -338.533 where: short stacking energy: -128.680 Base-Backbone interact. energy: 2.512 local terms energy: -111.232732 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -595.101092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.101092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.311118 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.012 local terms energy: -168.640509 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -588.073027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.073027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488328 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.000 local terms energy: -160.389171 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -579.926972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468296 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.157 local terms energy: -157.254321 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -573.591502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856944 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.296 local terms energy: -158.258177 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -570.893977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.893977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353694 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.002 local terms energy: -155.168791 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -511.785110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.785110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.023055 (E_RNA) where: Base-Base interactions energy: -366.148 where: short stacking energy: -142.088 Base-Backbone interact. energy: 0.024 local terms energy: -147.899008 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -538.630223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.630223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837514 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -156.795 Base-Backbone interact. energy: 0.250 local terms energy: -141.284829 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -504.018233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.018233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.954782 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -137.788 Base-Backbone interact. energy: 1.659 local terms energy: -128.451722 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -486.434180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.434180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075436 (E_RNA) where: Base-Base interactions energy: -363.671 where: short stacking energy: -137.295 Base-Backbone interact. energy: -0.309 local terms energy: -124.096315 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -490.081072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.081072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.283250 (E_RNA) where: Base-Base interactions energy: -374.788 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.518 local terms energy: -114.977977 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -592.931085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191170 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.022 local terms energy: -164.620621 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -600.226812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.226812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.372139 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.003 local terms energy: -167.898917 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -582.334613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.334613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.831266 (E_RNA) where: Base-Base interactions energy: -418.072 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.000 local terms energy: -164.759308 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -572.597837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.809937 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.001 local terms energy: -150.335574 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -552.198141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.198141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.476855 (E_RNA) where: Base-Base interactions energy: -416.509 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.044 local terms energy: -135.924291 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -546.832841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.223168 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.004 local terms energy: -140.750224 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -494.982803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.982803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.835043 (E_RNA) where: Base-Base interactions energy: -354.984 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.937 local terms energy: -142.913675 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 3.852 (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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -493.678707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.678707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.644292 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -133.980 Base-Backbone interact. energy: 0.180 local terms energy: -121.708676 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -494.528381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.528381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.223628 (E_RNA) where: Base-Base interactions energy: -353.190 where: short stacking energy: -122.573 Base-Backbone interact. energy: 1.198 local terms energy: -143.230950 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -476.181398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.181398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.937118 (E_RNA) where: Base-Base interactions energy: -353.485 where: short stacking energy: -127.655 Base-Backbone interact. energy: 1.440 local terms energy: -125.891780 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -597.098598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140146 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.000 local terms energy: -162.773959 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -596.163162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.163162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.457419 (E_RNA) where: Base-Base interactions energy: -426.773 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.241 local terms energy: -170.281033 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -575.725770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.725770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015581 (E_RNA) where: Base-Base interactions energy: -419.752 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.042 local terms energy: -156.221714 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -579.976021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.976021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380152 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.041 local terms energy: -150.315920 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -563.853769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.853769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170429 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.037 local terms energy: -147.795770 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -566.558305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.558305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944454 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.575 local terms energy: -143.802062 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -485.952182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.952182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.901242 (E_RNA) where: Base-Base interactions energy: -352.508 where: short stacking energy: -128.676 Base-Backbone interact. energy: -0.235 local terms energy: -136.158375 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -506.855384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.855384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.991610 (E_RNA) where: Base-Base interactions energy: -373.953 where: short stacking energy: -139.101 Base-Backbone interact. energy: 0.488 local terms energy: -134.910586 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -483.886502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.886502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.728756 (E_RNA) where: Base-Base interactions energy: -360.850 where: short stacking energy: -134.782 Base-Backbone interact. energy: 0.334 local terms energy: -125.213214 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -490.331112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.331112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.167592 (E_RNA) where: Base-Base interactions energy: -370.263 where: short stacking energy: -137.296 Base-Backbone interact. energy: 5.515 local terms energy: -126.419644 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -596.161699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828967 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.170 local terms energy: -167.025238 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -589.970521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304798 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.001 local terms energy: -158.770410 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -578.523842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.523842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.838440 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.004 local terms energy: -167.209438 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -577.737141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005208 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.003 local terms energy: -156.716786 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -568.984687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650124 (E_RNA) where: Base-Base interactions energy: -404.452 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.226 local terms energy: -164.971923 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -560.788215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.788215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.528204 (E_RNA) where: Base-Base interactions energy: -410.200 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.005 local terms energy: -151.323762 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -491.745672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.745672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.341067 (E_RNA) where: Base-Base interactions energy: -355.503 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.600 local terms energy: -137.238051 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -512.496124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.894844 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -141.273 Base-Backbone interact. energy: 0.402 local terms energy: -129.631239 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -490.015089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.015089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.454770 (E_RNA) where: Base-Base interactions energy: -348.640 where: short stacking energy: -133.402 Base-Backbone interact. energy: 2.202 local terms energy: -146.016844 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -480.514610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.514610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.759014 (E_RNA) where: Base-Base interactions energy: -366.209 where: short stacking energy: -134.601 Base-Backbone interact. energy: 4.469 local terms energy: -120.018504 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -591.990970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.359513 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -162.054 Base-Backbone interact. energy: 0.708 local terms energy: -162.017233 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -589.077017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.277244 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.156 local terms energy: -166.943914 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -588.732724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.732724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.428722 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.289 local terms energy: -157.724114 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -568.016009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.376870 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.001 local terms energy: -160.074627 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -575.386912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825205 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.124 local terms energy: -152.525745 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -559.489557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.653509 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.007 local terms energy: -148.885649 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -522.044105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.044105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.678961 (E_RNA) where: Base-Base interactions energy: -388.224 where: short stacking energy: -145.799 Base-Backbone interact. energy: 0.866 local terms energy: -136.349818 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -494.948792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.948792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493467 (E_RNA) where: Base-Base interactions energy: -382.002 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.215 local terms energy: -113.276537 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -495.310115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.310115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.298753 (E_RNA) where: Base-Base interactions energy: -368.824 where: short stacking energy: -135.954 Base-Backbone interact. energy: 0.239 local terms energy: -128.713914 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -472.102507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.102507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.046552 (E_RNA) where: Base-Base interactions energy: -364.544 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.074 local terms energy: -108.428715 where: bonds (distance) C4'-P energy: -10.047 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -587.361505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455861 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.041 local terms energy: -155.786638 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -587.077618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.077618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096641 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.000 local terms energy: -163.121056 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -583.371041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.371041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552144 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.019 local terms energy: -158.574934 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -575.712806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.712806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197820 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.001 local terms energy: -170.570860 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -570.141907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.141907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543182 (E_RNA) where: Base-Base interactions energy: -410.135 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.003 local terms energy: -160.404953 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -555.480461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.480461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.349483 (E_RNA) where: Base-Base interactions energy: -406.223 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.003 local terms energy: -150.123866 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -522.390411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.390411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.316172 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.477 local terms energy: -115.804966 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -502.042908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.042908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.606213 (E_RNA) where: Base-Base interactions energy: -365.946 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.315 local terms energy: -136.345073 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -482.428719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.428719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.559045 (E_RNA) where: Base-Base interactions energy: -356.277 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.811 local terms energy: -128.471525 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 3.130 (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: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -484.803263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.803263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.352333 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.048 local terms energy: -127.609459 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 4.549 (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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -599.002507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.002507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084254 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.574 local terms energy: -168.741399 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -589.260709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348073 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.245 local terms energy: -163.094833 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -578.558125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.940933 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.000 local terms energy: -163.173041 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -568.782176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.782176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.277935 (E_RNA) where: Base-Base interactions energy: -416.322 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.002 local terms energy: -152.954162 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -572.580171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830269 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -154.964 Base-Backbone interact. energy: 0.333 local terms energy: -158.482838 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -565.378830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.378830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524984 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.000 local terms energy: -145.462655 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -533.063838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.063838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.575910 (E_RNA) where: Base-Base interactions energy: -384.246 where: short stacking energy: -140.304 Base-Backbone interact. energy: -0.621 local terms energy: -148.709399 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -491.827753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.852574 (E_RNA) where: Base-Base interactions energy: -362.663 where: short stacking energy: -127.788 Base-Backbone interact. energy: 0.555 local terms energy: -132.744923 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 3.025 (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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -490.846734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.846734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.559614 (E_RNA) where: Base-Base interactions energy: -374.712 where: short stacking energy: -139.693 Base-Backbone interact. energy: -0.786 local terms energy: -117.061638 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 1.713 (S_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: 270 Temperature: 1.350000 Total energy: -480.121739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.121739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.387086 (E_RNA) where: Base-Base interactions energy: -346.188 where: short stacking energy: -117.427 Base-Backbone interact. energy: 2.536 local terms energy: -137.734947 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -594.889317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.889317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205823 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.177 local terms energy: -163.211609 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -583.718855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.718855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007129 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.001 local terms energy: -156.719850 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -579.422410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.422410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522672 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.001 local terms energy: -152.262544 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -583.356184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.638374 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.122 local terms energy: -153.522880 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -558.881220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.881220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.042993 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.041 local terms energy: -146.924625 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -526.131660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.131660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.989527 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -144.767 Base-Backbone interact. energy: 0.041 local terms energy: -135.277482 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -559.978821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680053 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.002 local terms energy: -158.256172 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -514.319828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.319828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.178764 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.622 local terms energy: -137.610200 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -484.833738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.833738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.637305 (E_RNA) where: Base-Base interactions energy: -354.232 where: short stacking energy: -135.704 Base-Backbone interact. energy: 1.066 local terms energy: -135.906763 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -509.273649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.273649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.388047 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -145.324 Base-Backbone interact. energy: 0.702 local terms energy: -124.600386 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -595.277213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774170 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.244 local terms energy: -166.917233 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -591.678316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.988822 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.040 local terms energy: -170.025506 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -580.859750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.180370 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.190469 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -572.035803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.591179 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.000 local terms energy: -152.898770 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -548.370639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.370639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.879979 (E_RNA) where: Base-Base interactions energy: -401.108 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.802 local terms energy: -146.969676 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -576.639084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009976 (E_RNA) where: Base-Base interactions energy: -413.103 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.239 local terms energy: -163.667910 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -563.787353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.146147 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -154.478 Base-Backbone interact. energy: 0.622 local terms energy: -154.086726 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -495.275687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.275687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.658474 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.074 local terms energy: -132.253661 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -490.117376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.117376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.131672 (E_RNA) where: Base-Base interactions energy: -367.837 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.546 local terms energy: -126.306375 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -468.799380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.799380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.561836 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.176 local terms energy: -118.726576 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 3.762 (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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -585.449854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.449854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.889926 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.008 local terms energy: -161.142442 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -585.243376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373485 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.001 local terms energy: -160.286369 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -581.226334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.226334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.554440 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.234 local terms energy: -163.423223 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -565.794232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020310 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.290 local terms energy: -157.956959 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -533.065409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.065409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.679808 (E_RNA) where: Base-Base interactions energy: -397.834 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.976 local terms energy: -134.870443 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -559.273129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.273129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552414 (E_RNA) where: Base-Base interactions energy: -411.345 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.002 local terms energy: -149.104596 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -550.549937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.549937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.954878 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.617 local terms energy: -147.007237 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -508.771199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.771199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.733894 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.052 local terms energy: -136.404299 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -484.140339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.140339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.829273 (E_RNA) where: Base-Base interactions energy: -358.450 where: short stacking energy: -133.668 Base-Backbone interact. energy: -1.139 local terms energy: -127.570256 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -472.878064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.878064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.538842 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -134.354 Base-Backbone interact. energy: 2.785 local terms energy: -122.359794 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -588.743506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175003 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -164.265 Base-Backbone interact. energy: 0.134 local terms energy: -160.295489 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -586.525828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.525828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720877 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.615 local terms energy: -162.641164 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -573.545285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.545285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714193 (E_RNA) where: Base-Base interactions energy: -423.791 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.001 local terms energy: -149.921961 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -579.789538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842774 (E_RNA) where: Base-Base interactions energy: -422.843 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.018 local terms energy: -157.593976 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -565.805828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960221 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.013 local terms energy: -149.133544 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -540.533903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.533903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.086181 (E_RNA) where: Base-Base interactions energy: -392.084 where: short stacking energy: -145.799 Base-Backbone interact. energy: 0.749 local terms energy: -149.750291 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -554.441469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.441469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790913 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.002 local terms energy: -148.038967 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -506.599807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.599807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.919029 (E_RNA) where: Base-Base interactions energy: -375.568 where: short stacking energy: -136.219 Base-Backbone interact. energy: 0.444 local terms energy: -133.794350 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -502.320673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.320673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.643442 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -141.829 Base-Backbone interact. energy: 0.141 local terms energy: -130.857096 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -469.983300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.983300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.476658 (E_RNA) where: Base-Base interactions energy: -351.076 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.026 local terms energy: -121.374739 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -586.592799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.592799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751062 (E_RNA) where: Base-Base interactions energy: -427.590 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.003 local terms energy: -160.127857 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -582.158059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.284178 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.001 local terms energy: -155.025553 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -583.990889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.990889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303816 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.000 local terms energy: -160.597030 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -577.232730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.313589 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.002 local terms energy: -156.202619 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -565.181243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.181243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.306461 (E_RNA) where: Base-Base interactions energy: -409.572 where: short stacking energy: -154.390 Base-Backbone interact. energy: 0.601 local terms energy: -156.335900 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -566.054965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.054965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154813 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.015 local terms energy: -156.950631 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -525.572928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.572928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.073145 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -146.193 Base-Backbone interact. energy: -1.345 local terms energy: -137.510823 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 2.500 (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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -507.701505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.701505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.163922 (E_RNA) where: Base-Base interactions energy: -381.465 where: short stacking energy: -142.424 Base-Backbone interact. energy: 0.769 local terms energy: -128.467085 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -480.504361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.504361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.571363 (E_RNA) where: Base-Base interactions energy: -367.732 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.404 local terms energy: -118.435966 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -479.774400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.774400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.369154 (E_RNA) where: Base-Base interactions energy: -354.734 where: short stacking energy: -127.997 Base-Backbone interact. energy: 0.370 local terms energy: -127.187194 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -593.961898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.961898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146486 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.752 local terms energy: -160.301550 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -581.102850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.102850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270897 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -156.121 Base-Backbone interact. energy: 0.650 local terms energy: -160.600537 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -583.929207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.929207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.701705 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.005 local terms energy: -152.208608 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -571.690322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.690322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748896 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.186 local terms energy: -152.111192 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -577.731644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814176 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.002 local terms energy: -161.067194 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -570.071201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.071201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216311 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.008 local terms energy: -150.319904 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -514.815923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.815923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.086633 (E_RNA) where: Base-Base interactions energy: -377.138 where: short stacking energy: -139.732 Base-Backbone interact. energy: -2.415 local terms energy: -139.868859 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -496.150344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.150344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317626 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.105 local terms energy: -127.126492 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -492.109033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.109033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.785229 (E_RNA) where: Base-Base interactions energy: -371.942 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.952 local terms energy: -119.891563 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -490.172479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.172479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609747 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -134.220 Base-Backbone interact. energy: 2.359 local terms energy: -135.593709 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -592.347642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481520 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.000 local terms energy: -163.870002 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -587.576558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.576558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999552 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.010 local terms energy: -166.191937 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.423 (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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -576.406947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.406947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.639595 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.009 local terms energy: -159.503598 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -581.514467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.641341 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.631 local terms energy: -160.258262 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -572.958603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168467 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.673 local terms energy: -157.567350 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -542.110900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.110900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.026378 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.176 local terms energy: -146.004388 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -521.047792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.047792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.549193 (E_RNA) where: Base-Base interactions energy: -397.365 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.924 local terms energy: -124.260222 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -507.431203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.431203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.080579 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -130.992 Base-Backbone interact. energy: -2.968 local terms energy: -140.823446 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -499.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.665766 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.776 local terms energy: -121.025521 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -505.527377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.527377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.431627 (E_RNA) where: Base-Base interactions energy: -379.805 where: short stacking energy: -140.897 Base-Backbone interact. energy: 1.351 local terms energy: -127.977777 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -597.412001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.412001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.461785 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -173.523 Base-Backbone interact. energy: 0.185 local terms energy: -161.715403 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -585.850071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.915890 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.006 local terms energy: -165.877950 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -579.902891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.902891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952866 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.001 local terms energy: -156.261437 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -581.816112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146312 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.000 local terms energy: -162.337006 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -567.344225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790816 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.012 local terms energy: -153.221680 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -553.047331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.047331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.360673 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.002 local terms energy: -144.316485 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -505.833678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.091549 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -135.558 Base-Backbone interact. energy: -1.108 local terms energy: -128.353921 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -512.015485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.015485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.459491 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.029 local terms energy: -122.568244 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -508.416248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.416248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.845064 (E_RNA) where: Base-Base interactions energy: -375.650 where: short stacking energy: -139.819 Base-Backbone interact. energy: 0.057 local terms energy: -135.252132 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -496.106273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.106273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.590414 (E_RNA) where: Base-Base interactions energy: -378.057 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.801 local terms energy: -118.732113 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -595.476042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.787852 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.116 local terms energy: -162.948450 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -581.113281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.113281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536718 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.593 local terms energy: -160.302466 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -570.399827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197306 (E_RNA) where: Base-Base interactions energy: -418.330 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.002 local terms energy: -152.865593 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -571.901056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.901056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266134 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.361 local terms energy: -153.247227 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -570.797684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.797684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425718 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.001 local terms energy: -152.800893 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -561.963462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.963462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.167729 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.002 local terms energy: -154.607310 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -520.804272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.804272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.790426 (E_RNA) where: Base-Base interactions energy: -382.549 where: short stacking energy: -142.247 Base-Backbone interact. energy: 0.406 local terms energy: -140.647235 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -513.442451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.442451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.419166 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -139.748 Base-Backbone interact. energy: -0.543 local terms energy: -126.763628 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -495.971107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.971107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.858051 (E_RNA) where: Base-Base interactions energy: -359.920 where: short stacking energy: -129.943 Base-Backbone interact. energy: 1.477 local terms energy: -140.678143 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -483.968599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.968599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.170177 (E_RNA) where: Base-Base interactions energy: -356.876 where: short stacking energy: -133.784 Base-Backbone interact. energy: 1.393 local terms energy: -130.686934 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 2.202 (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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -595.020213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.320964 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.280 local terms energy: -160.172686 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -588.865371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.865371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565280 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.289 local terms energy: -161.234544 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -569.961707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208232 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.127 local terms energy: -146.077793 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -568.413459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.829674 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -153.491 Base-Backbone interact. energy: 0.931 local terms energy: -158.109777 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -565.701615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.701615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.002851 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.003 local terms energy: -156.645231 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -554.653441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.653441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.950879 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.002 local terms energy: -142.194515 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -503.084547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.992364 (E_RNA) where: Base-Base interactions energy: -376.898 where: short stacking energy: -139.525 Base-Backbone interact. energy: 1.268 local terms energy: -131.005963 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -514.414341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.414341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.572499 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.478 local terms energy: -136.327683 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 4.158 (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: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -479.270736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.270736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.133084 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -129.717 Base-Backbone interact. energy: 0.776 local terms energy: -128.705948 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -458.290574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.290574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.080029 (E_RNA) where: Base-Base interactions energy: -343.930 where: short stacking energy: -121.063 Base-Backbone interact. energy: -0.241 local terms energy: -117.671602 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -597.788156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.788156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.085498 (E_RNA) where: Base-Base interactions energy: -439.994 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.001 local terms energy: -158.311704 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -579.166131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.166131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.377697 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.002 local terms energy: -152.079177 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -575.696371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.696371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.037099 (E_RNA) where: Base-Base interactions energy: -418.632 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.004 local terms energy: -157.401846 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -578.708231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.708231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.784955 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.747 local terms energy: -157.642600 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -572.161103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620818 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.004 local terms energy: -154.439313 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -550.200832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.200832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.417442 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.001 local terms energy: -142.637985 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -528.377585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.377585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.763368 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -143.126 Base-Backbone interact. energy: 1.870 local terms energy: -142.602296 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -498.219127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.219127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.027763 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -137.440 Base-Backbone interact. energy: 5.988 local terms energy: -127.743016 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -487.587267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.587267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.063436 (E_RNA) where: Base-Base interactions energy: -367.263 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.119 local terms energy: -123.681958 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -439.703301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.703301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.575912 (E_RNA) where: Base-Base interactions energy: -336.957 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.327 local terms energy: -106.291718 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 3.873 (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: 282 Temperature: 0.900000 Total energy: -589.460119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996251 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.158 local terms energy: -160.771026 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -580.754953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174314 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.001 local terms energy: -163.248941 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -583.614274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.614274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.856019 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.280 local terms energy: -168.394858 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -590.014601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.014601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270283 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.004 local terms energy: -162.279270 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -557.233698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.233698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735220 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.027 local terms energy: -136.468771 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -556.062418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.062418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.938559 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.000 local terms energy: -148.698411 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -524.678401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.678401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.273406 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -147.750 Base-Backbone interact. energy: 3.800 local terms energy: -144.948803 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -490.412603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.412603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.218671 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -136.989 Base-Backbone interact. energy: 1.453 local terms energy: -123.588610 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -488.483959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.483959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.469734 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -144.511 Base-Backbone interact. energy: 2.538 local terms energy: -121.471205 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -438.065755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.065755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.010973 (E_RNA) where: Base-Base interactions energy: -325.608 where: short stacking energy: -114.991 Base-Backbone interact. energy: -0.381 local terms energy: -118.296407 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -592.384868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533282 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.000 local terms energy: -161.538495 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -587.128720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.128720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.944344 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.000 local terms energy: -167.034598 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -576.961489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409880 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.279 local terms energy: -160.279679 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -574.381984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.381984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794511 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.157 local terms energy: -146.429658 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -573.042456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166573 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.002 local terms energy: -150.268965 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -527.795782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.795782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.611802 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.198 local terms energy: -145.638289 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -560.444512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.444512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718975 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.000 local terms energy: -153.061756 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -495.803047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.803047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.516910 (E_RNA) where: Base-Base interactions energy: -370.762 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.048 local terms energy: -127.707051 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -484.222993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.222993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.970457 (E_RNA) where: Base-Base interactions energy: -364.347 where: short stacking energy: -133.750 Base-Backbone interact. energy: 0.056 local terms energy: -122.679360 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -464.718555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.718555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.788396 (E_RNA) where: Base-Base interactions energy: -344.870 where: short stacking energy: -136.035 Base-Backbone interact. energy: -1.330 local terms energy: -124.241413 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -598.423240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.423240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430750 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.004 local terms energy: -162.801887 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -590.569074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.727542 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.002 local terms energy: -168.982039 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -581.148550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.148550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.321803 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.001 local terms energy: -158.190513 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -574.397286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.397286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.754988 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.010 local terms energy: -156.213785 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -551.747309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.747309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924689 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -149.992 Base-Backbone interact. energy: 2.373 local terms energy: -150.116983 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -583.010707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.405696 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.156 local terms energy: -153.483295 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -547.781824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.781824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.132811 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.042 local terms energy: -154.713093 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -488.141343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.141343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.986324 (E_RNA) where: Base-Base interactions energy: -366.941 where: short stacking energy: -134.937 Base-Backbone interact. energy: 0.979 local terms energy: -127.024125 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -476.854936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.854936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.112651 (E_RNA) where: Base-Base interactions energy: -355.959 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.674 local terms energy: -125.814960 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -492.022995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.022995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.643366 (E_RNA) where: Base-Base interactions energy: -373.677 where: short stacking energy: -140.533 Base-Backbone interact. energy: 2.815 local terms energy: -121.781293 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -587.335792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848466 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.633 local terms energy: -167.677260 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -582.419920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.759190 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.001 local terms energy: -163.268647 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -582.331838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.331838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807466 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.001 local terms energy: -159.905052 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -573.860116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.860116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063697 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.002 local terms energy: -156.607460 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -531.201630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.201630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.215915 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -146.555 Base-Backbone interact. energy: -0.570 local terms energy: -137.401551 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -560.649667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.649667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.219194 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -162.291 Base-Backbone interact. energy: 0.641 local terms energy: -145.971232 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -548.860212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.068085 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.005 local terms energy: -143.167262 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -487.527799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.527799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586916 (E_RNA) where: Base-Base interactions energy: -361.210 where: short stacking energy: -131.253 Base-Backbone interact. energy: 0.485 local terms energy: -129.861933 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -496.112960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.112960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.778576 (E_RNA) where: Base-Base interactions energy: -373.463 where: short stacking energy: -140.867 Base-Backbone interact. energy: 2.259 local terms energy: -128.574067 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -470.159012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.159012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.003921 (E_RNA) where: Base-Base interactions energy: -352.016 where: short stacking energy: -130.277 Base-Backbone interact. energy: 1.761 local terms energy: -121.749531 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 1.845 (S_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: 286 Temperature: 0.900000 Total energy: -591.433962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569738 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.042 local terms energy: -165.253690 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -583.212161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.212161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442758 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.002 local terms energy: -162.008122 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -599.873628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.873628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114877 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.123 local terms energy: -165.545023 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -574.821398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.902496 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.009 local terms energy: -151.033441 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -571.340485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764751 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.003 local terms energy: -157.953121 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -536.150540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.150540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.282701 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.990 local terms energy: -142.300218 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -557.158075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.158075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.488068 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.504 local terms energy: -143.015037 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -492.451680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.451680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.673808 (E_RNA) where: Base-Base interactions energy: -358.356 where: short stacking energy: -132.449 Base-Backbone interact. energy: 2.693 local terms energy: -139.011438 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -480.189865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.189865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.584544 (E_RNA) where: Base-Base interactions energy: -350.871 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.387 local terms energy: -130.327177 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -466.514214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.514214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.414763 (E_RNA) where: Base-Base interactions energy: -355.278 where: short stacking energy: -125.373 Base-Backbone interact. energy: 0.489 local terms energy: -113.290708 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -601.014801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.014801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482186 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.597 local terms energy: -172.470268 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -585.269514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929591 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.002 local terms energy: -158.427725 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -582.030641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.030641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.491838 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.008 local terms energy: -157.378571 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -573.900327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280858 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.895158 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -564.702449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.702449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159107 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.002 local terms energy: -153.955284 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -562.751340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176694 (E_RNA) where: Base-Base interactions energy: -415.013 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.124 local terms energy: -148.039975 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -541.246693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.925705 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -146.094 Base-Backbone interact. energy: 0.334 local terms energy: -152.371221 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -496.143687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.143687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.796619 (E_RNA) where: Base-Base interactions energy: -369.898 where: short stacking energy: -135.101 Base-Backbone interact. energy: -1.369 local terms energy: -125.528970 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -499.872216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.872216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.699262 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -143.930 Base-Backbone interact. energy: 2.819 local terms energy: -119.282064 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -466.826042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.826042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.319280 (E_RNA) where: Base-Base interactions energy: -342.686 where: short stacking energy: -121.284 Base-Backbone interact. energy: 0.246 local terms energy: -125.878562 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -595.614653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898403 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.000 local terms energy: -160.704556 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -585.906644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212599 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.238 local terms energy: -162.747552 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -580.704760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.704760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.164878 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.002 local terms energy: -161.966731 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -577.169699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.169699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.462574 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.009 local terms energy: -164.794945 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -568.228810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.228810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585351 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.241 local terms energy: -139.390617 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -566.002012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660624 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.001 local terms energy: -150.146859 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -490.247912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.247912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.403314 (E_RNA) where: Base-Base interactions energy: -364.955 where: short stacking energy: -138.944 Base-Backbone interact. energy: 1.642 local terms energy: -129.448766 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 2.155 (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: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -523.940117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.940117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.819421 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -145.006 Base-Backbone interact. energy: 1.052 local terms energy: -129.503130 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -504.532926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.532926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.353591 (E_RNA) where: Base-Base interactions energy: -370.646 where: short stacking energy: -138.178 Base-Backbone interact. energy: 0.987 local terms energy: -136.694704 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -495.414019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.414019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.391814 (E_RNA) where: Base-Base interactions energy: -366.265 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.850 local terms energy: -132.277033 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 3.978 (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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -591.730407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147045 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.000 local terms energy: -168.969499 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -589.097641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.097641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.485511 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -156.463426 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -581.287482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.287482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360436 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.042 local terms energy: -164.836621 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -575.917757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.144560 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.001 local terms energy: -151.931776 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -583.048383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.336450 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.245 local terms energy: -159.464550 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -501.890274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.890274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.405537 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.259 local terms energy: -130.976399 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -552.209278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394997 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.285 local terms energy: -138.664050 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -528.575607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.575607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287212 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -148.030 Base-Backbone interact. energy: -1.519 local terms energy: -131.350029 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -514.282843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.282843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.924238 (E_RNA) where: Base-Base interactions energy: -379.917 where: short stacking energy: -142.383 Base-Backbone interact. energy: -1.084 local terms energy: -135.922886 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -436.123346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.123346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.244101 (E_RNA) where: Base-Base interactions energy: -318.763 where: short stacking energy: -108.458 Base-Backbone interact. energy: -0.142 local terms energy: -120.338498 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -602.812216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.812216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.977869 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.001 local terms energy: -169.618200 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -590.783793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.783793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704284 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.042 local terms energy: -161.788410 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -590.660254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.660254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928690 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.001 local terms energy: -160.682334 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -580.500770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.500770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903159 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.268 local terms energy: -159.620960 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -526.291717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.291717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.315824 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -143.817 Base-Backbone interact. energy: 0.628 local terms energy: -141.626980 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -559.892877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.892877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.176335 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.184 local terms energy: -152.707744 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -558.492294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.735234 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.001 local terms energy: -146.107885 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -519.522553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.522553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385054 (E_RNA) where: Base-Base interactions energy: -379.971 where: short stacking energy: -144.744 Base-Backbone interact. energy: 0.429 local terms energy: -141.802322 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -506.907973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.907973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.728595 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -142.927 Base-Backbone interact. energy: 1.361 local terms energy: -119.726984 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -438.227431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.227431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.211754 (E_RNA) where: Base-Base interactions energy: -315.317 where: short stacking energy: -106.963 Base-Backbone interact. energy: 4.582 local terms energy: -129.476610 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -597.062429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366488 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.000 local terms energy: -173.726305 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -590.727102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.145664 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.083 local terms energy: -164.739751 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -581.018658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.268537 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.002 local terms energy: -154.632198 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -571.311383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.429465 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.003 local terms energy: -162.114260 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -518.413828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.413828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.979893 (E_RNA) where: Base-Base interactions energy: -384.065 where: short stacking energy: -147.030 Base-Backbone interact. energy: 0.190 local terms energy: -136.271720 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -563.855282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.855282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.477149 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.278 local terms energy: -152.664557 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -562.855098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.730196 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.577 local terms energy: -154.851016 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -519.807381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.807381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.434632 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.304 local terms energy: -126.385639 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -507.613955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.486456 (E_RNA) where: Base-Base interactions energy: -377.679 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.593 local terms energy: -131.229599 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -417.654280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.654280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.752411 (E_RNA) where: Base-Base interactions energy: -302.637 where: short stacking energy: -110.258 Base-Backbone interact. energy: -0.743 local terms energy: -123.372652 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -600.214760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522482 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.001 local terms energy: -172.716330 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -596.014463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140794 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.000 local terms energy: -163.512186 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.126 (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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -579.839853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475995 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.000 local terms energy: -159.262180 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -570.378675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.378675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.972963 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.000 local terms energy: -150.849543 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -566.446573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960367 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.009 local terms energy: -152.365358 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -515.411596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.411596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.163680 (E_RNA) where: Base-Base interactions energy: -377.340 where: short stacking energy: -139.400 Base-Backbone interact. energy: -0.483 local terms energy: -140.340523 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 2.752 (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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -561.560305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.283769 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.051 local terms energy: -153.409868 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -512.898496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.898496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.431642 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -146.682 Base-Backbone interact. energy: 1.776 local terms energy: -132.842719 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -496.106670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.106670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.004013 (E_RNA) where: Base-Base interactions energy: -369.115 where: short stacking energy: -129.076 Base-Backbone interact. energy: -0.333 local terms energy: -127.556127 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -440.017082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.017082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.602311 (E_RNA) where: Base-Base interactions energy: -339.213 where: short stacking energy: -129.590 Base-Backbone interact. energy: -1.409 local terms energy: -103.979660 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 4.585 (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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -591.683383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121114 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.282 local terms energy: -161.560422 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -593.402158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.935913 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.212 local terms energy: -165.534406 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -582.995163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299174 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.003 local terms energy: -159.078750 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -578.135124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.135124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.282583 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.000 local terms energy: -155.047480 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -569.208878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.208878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787667 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.280 local terms energy: -160.672999 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -561.341048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.341048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738451 (E_RNA) where: Base-Base interactions energy: -421.773 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.005 local terms energy: -141.007038 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -510.325372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.325372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.083857 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.453 local terms energy: -132.985888 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -507.773273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.773273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.592682 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -141.884 Base-Backbone interact. energy: 0.132 local terms energy: -122.905068 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -517.039794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.039794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.676066 (E_RNA) where: Base-Base interactions energy: -383.282 where: short stacking energy: -142.596 Base-Backbone interact. energy: 1.232 local terms energy: -135.625404 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -451.382134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.382134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.786078 (E_RNA) where: Base-Base interactions energy: -341.777 where: short stacking energy: -128.769 Base-Backbone interact. energy: -0.107 local terms energy: -115.323223 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -598.643486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.643486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.865949 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.001 local terms energy: -166.079618 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -589.573026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.573026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837954 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.167 local terms energy: -160.521807 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -589.027955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.027955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222934 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.000 local terms energy: -165.344087 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -579.523965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.523965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657929 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.042 local terms energy: -165.887343 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -579.747842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.747842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057436 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.013 local terms energy: -157.324584 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -558.902236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.027791 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.488 local terms energy: -150.058665 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -528.911050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.911050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.644280 (E_RNA) where: Base-Base interactions energy: -388.532 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.482 local terms energy: -140.629559 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -506.790916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.790916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.453982 (E_RNA) where: Base-Base interactions energy: -372.191 where: short stacking energy: -133.429 Base-Backbone interact. energy: 0.345 local terms energy: -135.607769 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -526.719165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.719165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.106260 (E_RNA) where: Base-Base interactions energy: -390.623 where: short stacking energy: -142.616 Base-Backbone interact. energy: -1.199 local terms energy: -135.284515 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -477.085077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.085077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.715356 (E_RNA) where: Base-Base interactions energy: -357.153 where: short stacking energy: -139.796 Base-Backbone interact. energy: -0.136 local terms energy: -123.988757 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -592.976235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.976235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209575 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.001 local terms energy: -153.675940 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -591.236575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490106 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -164.177 Base-Backbone interact. energy: 0.402 local terms energy: -164.692747 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -583.830982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.830982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102609 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.122 local terms energy: -156.675584 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -579.179603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.179603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375526 (E_RNA) where: Base-Base interactions energy: -418.441 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.001 local terms energy: -161.852570 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -567.152218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.444289 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.001 local terms energy: -154.358638 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -532.971286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.971286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.502801 (E_RNA) where: Base-Base interactions energy: -395.373 where: short stacking energy: -148.114 Base-Backbone interact. energy: -1.131 local terms energy: -137.387114 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -552.644401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.002997 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.022 local terms energy: -141.840196 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -529.642934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.642934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.970909 (E_RNA) where: Base-Base interactions energy: -397.897 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.543 local terms energy: -132.529963 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -495.027910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.027910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.434281 (E_RNA) where: Base-Base interactions energy: -368.647 where: short stacking energy: -137.334 Base-Backbone interact. energy: 1.277 local terms energy: -129.063996 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -471.152184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.152184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.826921 (E_RNA) where: Base-Base interactions energy: -350.777 where: short stacking energy: -124.909 Base-Backbone interact. energy: 2.101 local terms energy: -123.150817 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -596.848533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094166 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.001 local terms energy: -172.494876 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -594.466465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.745707 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.212 local terms energy: -163.351049 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -588.394447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529726 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.156 local terms energy: -157.589028 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -576.613903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060591 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.041 local terms energy: -153.592349 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.597771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942912 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.004 local terms energy: -158.842619 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -541.965809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700606 (E_RNA) where: Base-Base interactions energy: -400.111 where: short stacking energy: -149.249 Base-Backbone interact. energy: -1.227 local terms energy: -141.362553 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -541.151541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.151541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.563194 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.001 local terms energy: -148.323333 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -530.615534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.615534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.219079 (E_RNA) where: Base-Base interactions energy: -394.182 where: short stacking energy: -144.213 Base-Backbone interact. energy: 1.032 local terms energy: -138.068804 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -485.914916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.914916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.310877 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -136.686 Base-Backbone interact. energy: 1.009 local terms energy: -129.011122 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -477.312591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.312591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.092244 (E_RNA) where: Base-Base interactions energy: -351.679 where: short stacking energy: -132.093 Base-Backbone interact. energy: -0.072 local terms energy: -127.341559 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 1.780 (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: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -595.627060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.726074 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.001 local terms energy: -164.278975 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -592.005587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366704 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.002 local terms energy: -163.195427 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -588.261288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606519 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.217 local terms energy: -165.566503 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -569.331075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.331075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651024 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.009 local terms energy: -156.795007 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -578.658536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827495 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.632 local terms energy: -161.174477 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -557.728540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964826 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.000 local terms energy: -153.611742 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -531.033671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.033671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.627576 (E_RNA) where: Base-Base interactions energy: -389.201 where: short stacking energy: -148.527 Base-Backbone interact. energy: -1.230 local terms energy: -141.197039 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -514.676096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.676096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.027093 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -145.799 Base-Backbone interact. energy: -1.466 local terms energy: -128.438046 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -510.697758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.697758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.914212 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -143.689 Base-Backbone interact. energy: 1.496 local terms energy: -130.704780 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -483.410543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.410543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.573817 (E_RNA) where: Base-Base interactions energy: -359.000 where: short stacking energy: -131.578 Base-Backbone interact. energy: 1.462 local terms energy: -127.035352 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -597.494363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.494363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.608663 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.001 local terms energy: -161.707969 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -594.901314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.901314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000968 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.322 local terms energy: -170.843914 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -582.551188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.551188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574172 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.002 local terms energy: -152.592826 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -578.490526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974477 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.002 local terms energy: -160.726747 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -563.315597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.315597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.470399 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.004 local terms energy: -152.704879 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -562.995361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.222918 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.003 local terms energy: -160.089511 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -529.238421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.238421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013608 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -142.268 Base-Backbone interact. energy: 0.411 local terms energy: -143.092832 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -517.750498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.750498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.383978 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.730 local terms energy: -128.108185 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -528.814595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.814595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.198043 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -148.964 Base-Backbone interact. energy: 0.081 local terms energy: -132.259913 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -483.221337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.221337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.683622 (E_RNA) where: Base-Base interactions energy: -359.480 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.648 local terms energy: -124.555837 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -598.018760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.018760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.105800 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.004 local terms energy: -160.787413 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -593.544985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.658934 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.002 local terms energy: -163.220408 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -577.383938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.383938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.566470 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.010 local terms energy: -154.071728 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -580.432965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.432965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.619488 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.002 local terms energy: -157.538833 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -573.206359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.206359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751982 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.157 local terms energy: -162.506255 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -559.852980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.852980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223457 (E_RNA) where: Base-Base interactions energy: -415.310 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.002 local terms energy: -144.911752 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -526.193671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.193671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387364 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.877 local terms energy: -141.719047 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -512.413661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.413661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.140896 (E_RNA) where: Base-Base interactions energy: -381.840 where: short stacking energy: -147.073 Base-Backbone interact. energy: -2.711 local terms energy: -129.589540 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -498.305377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.305377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.480334 (E_RNA) where: Base-Base interactions energy: -372.837 where: short stacking energy: -139.465 Base-Backbone interact. energy: 0.521 local terms energy: -127.163948 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -486.914213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.914213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.604790 (E_RNA) where: Base-Base interactions energy: -352.171 where: short stacking energy: -134.784 Base-Backbone interact. energy: 0.742 local terms energy: -139.417648 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -595.353200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839408 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.021 local terms energy: -168.614979 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -589.176637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.176637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465162 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.000 local terms energy: -161.838396 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -577.480772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.527943 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -152.067737 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -570.306009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738134 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.004 local terms energy: -156.156481 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -565.624761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.813640 (E_RNA) where: Base-Base interactions energy: -417.555 where: short stacking energy: -156.042 Base-Backbone interact. energy: 0.042 local terms energy: -148.300674 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -555.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735266 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.003 local terms energy: -148.248841 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -516.618520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.618520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.601606 (E_RNA) where: Base-Base interactions energy: -379.608 where: short stacking energy: -137.921 Base-Backbone interact. energy: -1.784 local terms energy: -136.209454 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -515.452173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.315223 (E_RNA) where: Base-Base interactions energy: -381.702 where: short stacking energy: -138.986 Base-Backbone interact. energy: 0.493 local terms energy: -135.106420 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -490.342934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.342934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243675 (E_RNA) where: Base-Base interactions energy: -373.908 where: short stacking energy: -131.216 Base-Backbone interact. energy: -0.224 local terms energy: -117.320406 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -499.040023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.040023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.261613 (E_RNA) where: Base-Base interactions energy: -368.008 where: short stacking energy: -123.998 Base-Backbone interact. energy: 0.167 local terms energy: -131.419829 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -597.516932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.516932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694744 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.041 local terms energy: -166.229070 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -583.462906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.462906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.831517 (E_RNA) where: Base-Base interactions energy: -425.603 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.003 local terms energy: -158.225309 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -582.528457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785081 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.002 local terms energy: -159.577339 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -572.931675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194134 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.124 local terms energy: -146.223604 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -558.676092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.676092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.871208 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.079 local terms energy: -141.127481 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -538.218503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.218503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.333889 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -147.241 Base-Backbone interact. energy: 0.024 local terms energy: -148.840714 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -549.736664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962728 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.239 local terms energy: -152.706680 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -500.905960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.905960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.332289 (E_RNA) where: Base-Base interactions energy: -370.721 where: short stacking energy: -134.955 Base-Backbone interact. energy: 0.164 local terms energy: -133.878807 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -503.817797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.817797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252693 (E_RNA) where: Base-Base interactions energy: -385.051 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.952 local terms energy: -118.249620 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -500.784477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.784477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.170866 (E_RNA) where: Base-Base interactions energy: -373.554 where: short stacking energy: -138.782 Base-Backbone interact. energy: 2.299 local terms energy: -130.915651 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -589.409056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677682 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.396 local terms energy: -163.265486 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -590.506930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696838 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.416 local terms energy: -169.274723 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -580.545631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.545631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.950264 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.083 local terms energy: -158.345567 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -575.674883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.674883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811362 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.588 local terms energy: -150.601687 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -560.879543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.879543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020579 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.003 local terms energy: -145.434089 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -530.517491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973890 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -148.934 Base-Backbone interact. energy: 1.215 local terms energy: -127.534874 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -507.635050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.635050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.223369 (E_RNA) where: Base-Base interactions energy: -373.541 where: short stacking energy: -135.322 Base-Backbone interact. energy: 0.379 local terms energy: -135.062038 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -546.158510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.158510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.714526 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.000 local terms energy: -152.975026 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -485.717473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.717473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.034037 (E_RNA) where: Base-Base interactions energy: -368.588 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.583 local terms energy: -117.863169 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -499.928203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.928203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.812428 (E_RNA) where: Base-Base interactions energy: -369.320 where: short stacking energy: -129.168 Base-Backbone interact. energy: -0.223 local terms energy: -132.617885 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -593.840809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.840809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121857 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.041 local terms energy: -165.638137 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -587.115364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.404223 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.123 local terms energy: -165.197954 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -570.777333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246715 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.002 local terms energy: -146.172759 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -584.808063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.808063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.042044 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.001 local terms energy: -161.723894 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -561.222498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.222498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684256 (E_RNA) where: Base-Base interactions energy: -409.929 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.016 local terms energy: -151.740076 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -528.388233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.388233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988363 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -145.411 Base-Backbone interact. energy: 0.701 local terms energy: -142.241268 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -514.300858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.300858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231135 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.137 local terms energy: -133.643311 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -527.079633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.079633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.810193 (E_RNA) where: Base-Base interactions energy: -384.784 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.002 local terms energy: -143.023599 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -495.153201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.153201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.260597 (E_RNA) where: Base-Base interactions energy: -369.179 where: short stacking energy: -132.422 Base-Backbone interact. energy: -1.035 local terms energy: -127.047405 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -499.526632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.526632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.976973 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -147.601 Base-Backbone interact. energy: 0.948 local terms energy: -110.955210 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -594.464388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772980 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.002 local terms energy: -163.227448 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -591.646012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.755242 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.001 local terms energy: -161.835555 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -573.402635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.723971 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.003 local terms energy: -150.724329 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -570.701200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.701200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.997450 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.000 local terms energy: -153.477402 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -561.118297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.164984 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.022 local terms energy: -149.050733 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -538.688834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285943 (E_RNA) where: Base-Base interactions energy: -404.016 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.887 local terms energy: -135.382811 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -542.727021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.727021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970491 (E_RNA) where: Base-Base interactions energy: -387.001 where: short stacking energy: -141.617 Base-Backbone interact. energy: -0.813 local terms energy: -156.157073 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -504.161253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.161253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.845996 (E_RNA) where: Base-Base interactions energy: -368.065 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.237 local terms energy: -136.543973 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -517.914121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.914121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.567502 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -145.365 Base-Backbone interact. energy: 2.813 local terms energy: -126.458490 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -489.664088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.664088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321443 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -129.222 Base-Backbone interact. energy: 0.515 local terms energy: -124.511580 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.657 (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: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -587.830408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.830408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090820 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.587 local terms energy: -155.327186 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -580.576744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162777 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.002 local terms energy: -156.725995 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -581.975893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.975893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.406845 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.280 local terms energy: -163.279034 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -573.949827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.949827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061671 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.167 local terms energy: -147.269121 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -572.345587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973109 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.006 local terms energy: -154.217885 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -560.573227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.268867 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.003 local terms energy: -156.061261 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -530.985204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.985204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.856684 (E_RNA) where: Base-Base interactions energy: -395.214 where: short stacking energy: -148.441 Base-Backbone interact. energy: -1.570 local terms energy: -135.073183 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -521.859872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.859872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.214592 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -145.379 Base-Backbone interact. energy: 1.783 local terms energy: -132.285581 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -487.303919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.303919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.569326 (E_RNA) where: Base-Base interactions energy: -378.877 where: short stacking energy: -136.467 Base-Backbone interact. energy: 4.385 local terms energy: -113.077161 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -489.425388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.425388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.922861 (E_RNA) where: Base-Base interactions energy: -378.759 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.217 local terms energy: -111.947686 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -592.565165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.565165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.793448 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.044 local terms energy: -158.665354 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -594.776631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.776631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088505 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.001 local terms energy: -158.638191 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -577.671679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916631 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.178 local terms energy: -158.737267 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -578.685731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.952813 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.004 local terms energy: -148.797590 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -572.763991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245867 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.123 local terms energy: -145.034278 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -558.717106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130555 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.002 local terms energy: -145.700894 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -514.464327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.464327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.989533 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -145.422 Base-Backbone interact. energy: 0.670 local terms energy: -126.368896 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -537.413772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.413772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.829163 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -147.945 Base-Backbone interact. energy: 4.187 local terms energy: -141.142062 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -505.693843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.693843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.651598 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -142.592 Base-Backbone interact. energy: 1.758 local terms energy: -141.137291 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -470.794959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.794959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.377623 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.469 local terms energy: -110.630550 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -9.661 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -598.129485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340807 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.002 local terms energy: -162.308534 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -585.812782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.074524 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.002 local terms energy: -157.496862 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -588.717143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.717143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.803861 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.042 local terms energy: -163.428700 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -581.552436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.824620 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.004 local terms energy: -156.163952 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -569.623963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.623963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057011 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.240 local terms energy: -162.475402 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -555.626251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.626251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206437 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.001 local terms energy: -149.148756 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -533.151797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.151797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262083 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.155 local terms energy: -136.166019 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -510.697809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.697809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.413236 (E_RNA) where: Base-Base interactions energy: -378.109 where: short stacking energy: -136.773 Base-Backbone interact. energy: 3.325 local terms energy: -136.629087 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -509.254136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.254136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.175640 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -140.881 Base-Backbone interact. energy: -1.120 local terms energy: -133.507560 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -469.614026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.614026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.262733 (E_RNA) where: Base-Base interactions energy: -355.998 where: short stacking energy: -138.347 Base-Backbone interact. energy: 0.405 local terms energy: -117.669778 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 3.649 (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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -599.385295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.385295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.742829 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.001 local terms energy: -170.001623 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -581.406145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598594 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.125 local terms energy: -162.496177 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -584.568563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.568563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861476 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.604 local terms energy: -163.274037 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -584.646583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.988254 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.000 local terms energy: -167.435039 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -568.130351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990477 (E_RNA) where: Base-Base interactions energy: -415.235 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.051 local terms energy: -153.704291 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -562.656061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.656061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737776 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.212 local terms energy: -141.105571 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -527.117913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.117913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.737981 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -140.748 Base-Backbone interact. energy: -0.916 local terms energy: -141.173482 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -525.705534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.705534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.194346 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -142.621 Base-Backbone interact. energy: -2.061 local terms energy: -131.156828 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -494.848702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.848702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.893865 (E_RNA) where: Base-Base interactions energy: -368.884 where: short stacking energy: -133.536 Base-Backbone interact. energy: -0.917 local terms energy: -126.092686 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -496.994087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.994087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.730784 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.020 local terms energy: -128.812257 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -600.449270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.604129 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.001 local terms energy: -170.427546 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -589.451143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.451143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633958 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.001 local terms energy: -167.340494 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -580.299514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349898 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.000 local terms energy: -161.472201 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -561.636016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.899607 (E_RNA) where: Base-Base interactions energy: -406.049 where: short stacking energy: -153.847 Base-Backbone interact. energy: 0.467 local terms energy: -156.317032 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -580.205727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.823884 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.043 local terms energy: -161.871588 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -560.082478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.082478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.541835 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.158 local terms energy: -142.818176 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -510.896990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.896990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.730343 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.715 local terms energy: -139.772943 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -521.731775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.731775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.318623 (E_RNA) where: Base-Base interactions energy: -383.875 where: short stacking energy: -142.107 Base-Backbone interact. energy: 1.516 local terms energy: -139.959739 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -493.537345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.537345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.571687 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -133.939 Base-Backbone interact. energy: 1.013 local terms energy: -129.550297 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -484.594541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.594541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.331447 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.614 local terms energy: -106.235308 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -601.861379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.109829 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.001 local terms energy: -165.493828 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -588.683408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.683408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247138 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.158 local terms energy: -167.424715 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -576.911196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167513 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.006 local terms energy: -159.221770 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -575.195368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262697 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.000 local terms energy: -158.500986 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -579.336127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.336127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.596049 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.001 local terms energy: -162.454214 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -562.438890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134670 (E_RNA) where: Base-Base interactions energy: -412.819 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.002 local terms energy: -150.314217 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -519.512450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.512450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.778778 (E_RNA) where: Base-Base interactions energy: -377.358 where: short stacking energy: -137.604 Base-Backbone interact. energy: 0.828 local terms energy: -144.349014 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -499.704263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.704263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.953640 (E_RNA) where: Base-Base interactions energy: -370.298 where: short stacking energy: -136.697 Base-Backbone interact. energy: -0.506 local terms energy: -130.149482 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -477.452927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.452927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.373308 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -132.179 Base-Backbone interact. energy: -0.620 local terms energy: -117.460780 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -495.890854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.890854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.154230 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -135.279 Base-Backbone interact. energy: -1.121 local terms energy: -121.016892 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -596.934067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342740 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.123 local terms energy: -176.789710 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -587.529120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.529120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.811620 (E_RNA) where: Base-Base interactions energy: -426.504 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.049 local terms energy: -161.258517 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -583.901015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.901015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.405933 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.041 local terms energy: -157.102774 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -582.481920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752711 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.123 local terms energy: -162.272966 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -565.794606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969801 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.000 local terms energy: -162.172944 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -560.899051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.066591 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.042 local terms energy: -139.610810 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -524.862095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.862095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.597887 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -132.350 Base-Backbone interact. energy: -0.988 local terms energy: -148.501539 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -495.080491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.080491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394012 (E_RNA) where: Base-Base interactions energy: -380.244 where: short stacking energy: -134.102 Base-Backbone interact. energy: 2.094 local terms energy: -117.243790 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -486.801383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.801383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.415974 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -135.730 Base-Backbone interact. energy: -0.348 local terms energy: -129.958397 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -480.911007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.911007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.376602 (E_RNA) where: Base-Base interactions energy: -361.254 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.037 local terms energy: -126.086164 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 6.466 (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: 312 Temperature: 0.900000 Total energy: -591.707439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.929636 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.098 local terms energy: -164.758165 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -589.456743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.894564 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.004 local terms energy: -161.309592 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -586.358801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.358801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813752 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.003 local terms energy: -154.015898 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -579.891180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.126862 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.001 local terms energy: -155.475148 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -576.394745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.394745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.582242 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.864 local terms energy: -157.380427 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -560.370055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.370055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.715842 (E_RNA) where: Base-Base interactions energy: -407.300 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.001 local terms energy: -153.415398 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -532.886581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.886581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.628114 (E_RNA) where: Base-Base interactions energy: -388.008 where: short stacking energy: -144.091 Base-Backbone interact. energy: -1.114 local terms energy: -144.505898 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -492.085612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.085612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.221822 (E_RNA) where: Base-Base interactions energy: -367.878 where: short stacking energy: -127.462 Base-Backbone interact. energy: -0.496 local terms energy: -124.847274 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -505.756071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.756071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.648819 (E_RNA) where: Base-Base interactions energy: -376.968 where: short stacking energy: -140.306 Base-Backbone interact. energy: -1.113 local terms energy: -128.568000 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -522.182065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.182065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.991861 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -142.610 Base-Backbone interact. energy: 3.106 local terms energy: -129.692007 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -593.265786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.265786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428450 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.008 local terms energy: -164.367812 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -596.281631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420346 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -166.420684 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -586.458195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.458195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.702041 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.000 local terms energy: -160.019077 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -583.723664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.940066 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.007 local terms energy: -159.230540 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -566.948230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.948230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321832 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -147.107052 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -521.444712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.444712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.447062 (E_RNA) where: Base-Base interactions energy: -383.488 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.202 local terms energy: -138.757498 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -566.162448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.162448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590062 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.004 local terms energy: -144.189357 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -520.368013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.368013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.620096 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.032 local terms energy: -140.680525 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -484.231991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.231991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.883619 (E_RNA) where: Base-Base interactions energy: -366.725 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.747 local terms energy: -119.410879 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -495.242989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.242989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.662297 (E_RNA) where: Base-Base interactions energy: -365.945 where: short stacking energy: -138.845 Base-Backbone interact. energy: 2.539 local terms energy: -133.255899 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -598.537698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.537698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658604 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.005 local terms energy: -170.509376 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -587.357317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855150 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.002 local terms energy: -162.328865 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -586.150389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530972 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.007 local terms energy: -169.056446 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -577.920531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.369429 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.002 local terms energy: -161.191483 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -575.928206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193128 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.001 local terms energy: -156.851420 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -528.726615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.726615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.647171 (E_RNA) where: Base-Base interactions energy: -375.805 where: short stacking energy: -128.461 Base-Backbone interact. energy: 0.042 local terms energy: -153.884110 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -559.566987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.566987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259974 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.075 local terms energy: -148.740598 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -508.241276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.241276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.689766 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -139.815 Base-Backbone interact. energy: 4.860 local terms energy: -134.247217 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -514.552392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.552392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.356820 (E_RNA) where: Base-Base interactions energy: -376.567 where: short stacking energy: -131.458 Base-Backbone interact. energy: 2.959 local terms energy: -141.749365 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -482.267929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.267929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.171213 (E_RNA) where: Base-Base interactions energy: -367.936 where: short stacking energy: -136.924 Base-Backbone interact. energy: 0.469 local terms energy: -118.703852 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -592.731379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.731379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.043945 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.003 local terms energy: -162.026714 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -588.531172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919959 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.001 local terms energy: -167.834637 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -586.520754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.520754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932432 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.001 local terms energy: -169.183210 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -576.780437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.278740 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.000 local terms energy: -161.505693 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -569.262760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702329 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.001 local terms energy: -149.202425 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -559.230243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.591097 (E_RNA) where: Base-Base interactions energy: -403.786 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.001 local terms energy: -155.804370 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -525.456725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.456725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081270 (E_RNA) where: Base-Base interactions energy: -385.645 where: short stacking energy: -141.515 Base-Backbone interact. energy: -1.994 local terms energy: -141.442118 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -539.040938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.040938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899255 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -149.413 Base-Backbone interact. energy: -1.150 local terms energy: -137.846505 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -515.703686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.703686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.300909 (E_RNA) where: Base-Base interactions energy: -387.884 where: short stacking energy: -140.846 Base-Backbone interact. energy: 2.329 local terms energy: -132.023028 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -511.751571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.751571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.266362 (E_RNA) where: Base-Base interactions energy: -382.298 where: short stacking energy: -137.654 Base-Backbone interact. energy: -1.689 local terms energy: -128.279857 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -588.940455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.030327 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.011 local terms energy: -163.384899 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -583.907609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.907609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.241979 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.053 local terms energy: -149.890915 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -584.602365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.602365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783955 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -151.600246 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -575.321673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.321673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849038 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.001 local terms energy: -153.139161 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -565.931078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.982896 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.001 local terms energy: -156.792465 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -567.666503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.666503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.908715 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.011 local terms energy: -155.957969 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -521.398339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.398339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110570 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -143.185 Base-Backbone interact. energy: 0.238 local terms energy: -133.620421 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -522.097276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.097276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.096018 (E_RNA) where: Base-Base interactions energy: -371.811 where: short stacking energy: -139.786 Base-Backbone interact. energy: -2.133 local terms energy: -149.151935 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -507.041556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.041556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.576920 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -140.353 Base-Backbone interact. energy: 1.524 local terms energy: -127.406400 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -490.768835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.768835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.216190 (E_RNA) where: Base-Base interactions energy: -367.982 where: short stacking energy: -140.163 Base-Backbone interact. energy: -2.225 local terms energy: -126.329550 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 5.447 (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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -593.324161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.324161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.332809 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.014 local terms energy: -160.933430 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -588.838810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.101103 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -157.904651 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -583.303417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.651598 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.007 local terms energy: -152.529171 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -575.286763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.677972 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.000 local terms energy: -158.084478 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -562.987218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.987218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.409141 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.007 local terms energy: -147.675209 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -568.933945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216623 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.021 local terms energy: -151.409070 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -527.352148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.352148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.687334 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.394 local terms energy: -125.058321 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -499.598022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.598022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728165 (E_RNA) where: Base-Base interactions energy: -380.111 where: short stacking energy: -142.544 Base-Backbone interact. energy: -1.101 local terms energy: -119.516293 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -513.427227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.427227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.411233 (E_RNA) where: Base-Base interactions energy: -380.826 where: short stacking energy: -141.404 Base-Backbone interact. energy: -1.182 local terms energy: -134.402807 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 2.984 (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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -497.754270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.754270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.713849 (E_RNA) where: Base-Base interactions energy: -377.870 where: short stacking energy: -138.082 Base-Backbone interact. energy: 1.327 local terms energy: -122.171025 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -586.008558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241039 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.003 local terms energy: -167.159362 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -588.530636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.530636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.055404 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.000 local terms energy: -167.132148 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -583.180159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862688 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.006 local terms energy: -157.512803 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -574.802625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.802625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.003917 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -159.177 Base-Backbone interact. energy: 0.658 local terms energy: -151.282029 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -574.045643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.045643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.164809 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.165 local terms energy: -154.076785 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -557.040854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.040854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.275359 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.239 local terms energy: -145.636529 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -521.543680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.543680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.233571 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -139.062 Base-Backbone interact. energy: 3.259 local terms energy: -142.468459 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -507.309332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.309332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.626608 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -141.611 Base-Backbone interact. energy: -0.793 local terms energy: -134.348207 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -526.243046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.066090 (E_RNA) where: Base-Base interactions energy: -383.125 where: short stacking energy: -144.852 Base-Backbone interact. energy: 1.704 local terms energy: -145.644741 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -479.832563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.832563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.753692 (E_RNA) where: Base-Base interactions energy: -358.711 where: short stacking energy: -130.882 Base-Backbone interact. energy: -1.677 local terms energy: -120.365643 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -590.132763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.132763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390937 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.009 local terms energy: -156.315596 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -589.391187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.391187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.673090 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.608 local terms energy: -160.001204 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -579.870070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.870070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916755 (E_RNA) where: Base-Base interactions energy: -420.715 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.002 local terms energy: -159.199925 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -579.340935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.340935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889960 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.001 local terms energy: -161.330101 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -573.180290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.180290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378824 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.001 local terms energy: -162.319162 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -560.757476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.757476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.367751 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.015 local terms energy: -149.905718 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -510.417982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.417982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.997163 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.944 local terms energy: -134.390004 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -522.081267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.081267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.787082 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -146.531 Base-Backbone interact. energy: 1.414 local terms energy: -137.976803 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -507.797812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.797812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697289 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -139.952 Base-Backbone interact. energy: 4.069 local terms energy: -129.349035 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -462.952101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.952101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.950263 (E_RNA) where: Base-Base interactions energy: -336.032 where: short stacking energy: -117.539 Base-Backbone interact. energy: -0.878 local terms energy: -130.040766 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -590.118082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515896 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.156 local terms energy: -169.348986 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -583.446112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.446112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.749478 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.007 local terms energy: -163.655359 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -582.838918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420056 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.001 local terms energy: -158.658153 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -584.288933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408658 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.002 local terms energy: -163.645009 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -568.730544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.730544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.782257 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.005 local terms energy: -158.663051 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -569.539729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.539729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759646 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.174 local terms energy: -144.657927 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -527.851548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.851548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.793505 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.952 local terms energy: -140.512718 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -518.729996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.729996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.692875 (E_RNA) where: Base-Base interactions energy: -383.533 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.397 local terms energy: -136.763083 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -502.621166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.621166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.798529 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -137.973 Base-Backbone interact. energy: 1.263 local terms energy: -133.180931 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -497.560481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.560481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.344704 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.924 local terms energy: -120.779031 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -591.350602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.350602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.707319 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.579 local terms energy: -167.818264 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -593.683441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.683441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.844727 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.002 local terms energy: -160.727850 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -571.737647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.033896 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.031 local terms energy: -147.574216 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -569.194490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.194490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634946 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.001 local terms energy: -144.665586 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -573.975923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.123754 (E_RNA) where: Base-Base interactions energy: -420.717 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.044 local terms energy: -153.662708 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.148 (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: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -572.597226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.746746 (E_RNA) where: Base-Base interactions energy: -423.961 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.001 local terms energy: -148.784643 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -530.164487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.877355 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.231 local terms energy: -134.427649 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -520.638370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.638370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120753 (E_RNA) where: Base-Base interactions energy: -382.655 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.615 local terms energy: -137.851269 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -474.133837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.133837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.235770 (E_RNA) where: Base-Base interactions energy: -352.148 where: short stacking energy: -128.475 Base-Backbone interact. energy: 1.892 local terms energy: -124.979398 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -493.633526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.633526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.847488 (E_RNA) where: Base-Base interactions energy: -363.775 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.788 local terms energy: -130.284263 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -592.888599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.888599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076185 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.001 local terms energy: -165.091601 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -587.971828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.971828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572293 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.004 local terms energy: -166.057554 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -565.875646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.875646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.572939 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.001 local terms energy: -154.555842 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -580.567265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.567265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.834285 (E_RNA) where: Base-Base interactions energy: -423.176 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.001 local terms energy: -158.716921 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -570.568196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349431 (E_RNA) where: Base-Base interactions energy: -411.665 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.217 local terms energy: -159.467601 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -564.066381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.066381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.323791 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.002 local terms energy: -153.806837 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -519.589250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.589250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.381812 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -142.067 Base-Backbone interact. energy: 0.602 local terms energy: -132.349630 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -517.652766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.652766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.833119 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -147.654 Base-Backbone interact. energy: 0.993 local terms energy: -134.732110 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -492.340516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.340516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929290 (E_RNA) where: Base-Base interactions energy: -366.255 where: short stacking energy: -129.345 Base-Backbone interact. energy: 0.465 local terms energy: -127.139162 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -476.650511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.650511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.182228 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -125.913 Base-Backbone interact. energy: -1.364 local terms energy: -124.294738 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -606.027115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.177475 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.001 local terms energy: -167.980238 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -577.638696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.379950 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.001 local terms energy: -152.189247 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -586.868353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.868353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.012035 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.047 local terms energy: -161.431374 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -573.784410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.957659 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.024 local terms energy: -147.257090 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -566.409077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.409077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.226413 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.002 local terms energy: -149.226146 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -562.373789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.373789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868781 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -158.182 Base-Backbone interact. energy: 0.451 local terms energy: -155.912693 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -531.641313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.641313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.498583 (E_RNA) where: Base-Base interactions energy: -401.002 where: short stacking energy: -150.359 Base-Backbone interact. energy: 1.792 local terms energy: -133.541219 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -510.257762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.257762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.579091 (E_RNA) where: Base-Base interactions energy: -380.764 where: short stacking energy: -140.813 Base-Backbone interact. energy: 2.978 local terms energy: -134.793659 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -485.586385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.586385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.521711 (E_RNA) where: Base-Base interactions energy: -355.285 where: short stacking energy: -127.447 Base-Backbone interact. energy: -0.757 local terms energy: -132.479924 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -488.850636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.576640 (E_RNA) where: Base-Base interactions energy: -368.353 where: short stacking energy: -129.133 Base-Backbone interact. energy: -0.858 local terms energy: -120.365908 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -608.100197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.100197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.413818 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.122 local terms energy: -169.389992 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -587.359459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.359459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906749 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.213 local terms energy: -160.970362 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -579.237072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.237072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603563 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.004 local terms energy: -153.928329 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -570.411637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.411637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.566835 (E_RNA) where: Base-Base interactions energy: -423.740 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.001 local terms energy: -146.825633 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -567.520058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.520058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.827958 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.001 local terms energy: -142.848954 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -564.214895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.214895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935419 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.057 local terms energy: -150.235976 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -527.808961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.808961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.496735 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.685 local terms energy: -139.419209 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 1.688 (S_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: 324 Temperature: 1.250000 Total energy: -513.142631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.142631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.383284 (E_RNA) where: Base-Base interactions energy: -383.412 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.511 local terms energy: -130.459681 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -505.156960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.156960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.869899 (E_RNA) where: Base-Base interactions energy: -381.728 where: short stacking energy: -143.370 Base-Backbone interact. energy: 1.453 local terms energy: -127.595191 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 2.713 (S_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: 324 Temperature: 1.350000 Total energy: -505.840946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.840946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665341 (E_RNA) where: Base-Base interactions energy: -377.336 where: short stacking energy: -137.969 Base-Backbone interact. energy: 2.128 local terms energy: -131.457390 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -602.911582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.073233 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.000 local terms energy: -168.368032 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -587.419017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.949850 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.050 local terms energy: -163.265070 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -576.832527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.832527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.183065 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.001 local terms energy: -146.153488 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -576.601997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841534 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.000 local terms energy: -156.672695 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -575.886629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.188981 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.000 local terms energy: -160.210293 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -562.888848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.888848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052707 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.001 local terms energy: -139.039624 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -525.072125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.072125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.416860 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -139.776 Base-Backbone interact. energy: -0.395 local terms energy: -134.960693 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -503.982959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.982959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.070836 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.745 local terms energy: -130.827590 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 3.088 (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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -510.699761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.699761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191982 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -147.168 Base-Backbone interact. energy: 0.263 local terms energy: -116.465154 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -502.087657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.087657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.046289 (E_RNA) where: Base-Base interactions energy: -377.354 where: short stacking energy: -139.865 Base-Backbone interact. energy: -1.010 local terms energy: -124.682149 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -590.731206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038736 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.001 local terms energy: -163.077348 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -584.185770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.231066 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.282 local terms energy: -161.693368 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -585.922912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307185 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -164.229 Base-Backbone interact. energy: -1.204 local terms energy: -156.855579 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -556.839775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098403 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.003 local terms energy: -144.266281 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -576.559581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702652 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.001 local terms energy: -153.508384 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -558.280899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.280899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880404 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.001 local terms energy: -147.272428 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -511.926166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.926166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.188722 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -142.150 Base-Backbone interact. energy: 0.694 local terms energy: -131.899785 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -522.315098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.315098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.590524 (E_RNA) where: Base-Base interactions energy: -390.769 where: short stacking energy: -143.563 Base-Backbone interact. energy: 2.375 local terms energy: -135.047180 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -484.861760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.861760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381516 (E_RNA) where: Base-Base interactions energy: -376.262 where: short stacking energy: -140.237 Base-Backbone interact. energy: 0.465 local terms energy: -111.936781 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -482.968419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.968419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.611473 (E_RNA) where: Base-Base interactions energy: -380.646 where: short stacking energy: -142.921 Base-Backbone interact. energy: 0.570 local terms energy: -103.534682 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -596.246114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.477245 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.001 local terms energy: -173.489878 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -589.952669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097524 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.249 local terms energy: -159.755145 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -589.704650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.063367 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.001 local terms energy: -160.407038 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -591.509963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.614187 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.218 local terms energy: -167.412236 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -568.811091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.414447 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.004 local terms energy: -154.438949 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -566.924800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.258650 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.004 local terms energy: -153.343483 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -504.149220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.149220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.825376 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.246 local terms energy: -118.419946 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -531.898424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.898424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.092165 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -152.002 Base-Backbone interact. energy: 3.270 local terms energy: -137.936319 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -510.515676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.515676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.995883 (E_RNA) where: Base-Base interactions energy: -380.638 where: short stacking energy: -143.614 Base-Backbone interact. energy: -1.180 local terms energy: -133.178003 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -480.657134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.657134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.185225 (E_RNA) where: Base-Base interactions energy: -366.364 where: short stacking energy: -125.995 Base-Backbone interact. energy: -1.592 local terms energy: -113.230004 where: bonds (distance) C4'-P energy: -4.701 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -597.510225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.510225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690159 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.003 local terms energy: -167.376044 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -587.093438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731878 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.003 local terms energy: -160.578032 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -583.462187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.462187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.844612 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.002 local terms energy: -168.206920 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -582.901502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285106 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.001 local terms energy: -165.941113 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -576.950560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425201 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.007 local terms energy: -164.166989 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -560.727072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.727072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.151313 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.001 local terms energy: -145.518531 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -520.745981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.745981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.118426 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -137.161 Base-Backbone interact. energy: 1.313 local terms energy: -135.535320 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -518.799676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.467263 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -138.957 Base-Backbone interact. energy: 0.119 local terms energy: -130.891422 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -515.307203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.307203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.858881 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.965 local terms energy: -129.891445 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -494.613432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.613432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.702349 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -130.686 Base-Backbone interact. energy: -1.727 local terms energy: -136.189014 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -588.099369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.099369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.486864 (E_RNA) where: Base-Base interactions energy: -424.219 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.001 local terms energy: -164.266793 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -588.117843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.117843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279553 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.002 local terms energy: -172.166710 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -580.540111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.006710 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.006 local terms energy: -162.254075 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -584.064184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.064184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.356385 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.001 local terms energy: -163.875439 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -571.897784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.897784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345553 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.004 local terms energy: -157.364002 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -520.085292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.085292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.060333 (E_RNA) where: Base-Base interactions energy: -390.114 where: short stacking energy: -147.467 Base-Backbone interact. energy: -1.304 local terms energy: -129.641997 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -561.878661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.103020 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.826 local terms energy: -148.914717 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -516.771002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.771002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970892 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -137.586 Base-Backbone interact. energy: -1.056 local terms energy: -139.356138 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -502.523698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.523698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.495563 (E_RNA) where: Base-Base interactions energy: -371.813 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.381 local terms energy: -132.601860 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -483.906132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.906132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.244157 (E_RNA) where: Base-Base interactions energy: -365.108 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.937 local terms energy: -118.305572 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -593.298472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.298472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.504306 (E_RNA) where: Base-Base interactions energy: -436.012 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.000 local terms energy: -158.693683 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -597.631333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.631333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912400 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.001 local terms energy: -168.794365 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -581.661250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.772795 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -152.841192 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -579.294849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743737 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.002 local terms energy: -151.789481 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -578.920634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.619704 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.245 local terms energy: -160.570640 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -522.961983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.961983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.795689 (E_RNA) where: Base-Base interactions energy: -398.098 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.996 local terms energy: -124.701226 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -543.751786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.482630 (E_RNA) where: Base-Base interactions energy: -403.837 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.013 local terms energy: -140.633111 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -532.647903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.647903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.421635 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -147.043 Base-Backbone interact. energy: 0.576 local terms energy: -141.087534 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -517.259494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.259494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007175 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -143.884 Base-Backbone interact. energy: 2.816 local terms energy: -134.371847 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.748 (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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -492.832860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.832860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.500027 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -135.124 Base-Backbone interact. energy: 7.935 local terms energy: -136.741859 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -598.356850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.356850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367110 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.290 local terms energy: -163.120577 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -587.574579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.574579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.831279 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.001 local terms energy: -169.363411 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -595.882058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.103131 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.135 local terms energy: -167.946112 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -578.665356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813166 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.002 local terms energy: -157.365688 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -558.608618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.608618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.921910 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.002 local terms energy: -153.834064 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -557.963663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.963663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.156968 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.283 local terms energy: -148.576386 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -534.198243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.198243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.655358 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -136.395 Base-Backbone interact. energy: 1.296 local terms energy: -151.562124 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -511.362462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.362462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.049410 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -137.963 Base-Backbone interact. energy: -1.050 local terms energy: -121.635191 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -513.729365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.729365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.333411 (E_RNA) where: Base-Base interactions energy: -384.249 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.555 local terms energy: -129.528999 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -488.559088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.559088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.500671 (E_RNA) where: Base-Base interactions energy: -370.502 where: short stacking energy: -140.856 Base-Backbone interact. energy: -1.564 local terms energy: -119.497242 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -595.575556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591997 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.001 local terms energy: -165.527987 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -582.702641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.080351 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.001 local terms energy: -160.547478 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -586.556110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958749 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.001 local terms energy: -159.129084 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -576.105279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.105279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368008 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.003 local terms energy: -155.233861 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -551.605746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809374 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.014 local terms energy: -152.055044 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -556.370476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.370476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.306186 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -158.254 Base-Backbone interact. energy: 0.241 local terms energy: -146.986371 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -526.311684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.311684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.289436 (E_RNA) where: Base-Base interactions energy: -397.376 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.735 local terms energy: -129.178290 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -503.299648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.299648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.063564 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -139.404 Base-Backbone interact. energy: -0.892 local terms energy: -135.155271 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -509.406106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.406106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.979513 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.989 local terms energy: -128.993791 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -496.451589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.451589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.880854 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -142.444 Base-Backbone interact. energy: 2.229 local terms energy: -110.772524 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -596.644042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.644042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751718 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.003 local terms energy: -161.755103 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -582.681529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.028842 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.477 local terms energy: -166.146608 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -571.959729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.180393 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.050 local terms energy: -147.108174 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -584.224720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.517348 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.651 local terms energy: -159.125369 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -563.771008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.771008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122987 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.001 local terms energy: -150.351057 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -554.585669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.585669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861844 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.049 local terms energy: -132.577289 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -545.442460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.442460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.614394 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -152.387 Base-Backbone interact. energy: 0.098 local terms energy: -142.732325 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -522.866606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.866606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.824122 (E_RNA) where: Base-Base interactions energy: -391.686 where: short stacking energy: -140.382 Base-Backbone interact. energy: 4.284 local terms energy: -138.422485 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -493.149248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.149248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.513572 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -143.598 Base-Backbone interact. energy: -1.476 local terms energy: -116.206894 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -470.085995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.085995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.641890 (E_RNA) where: Base-Base interactions energy: -343.921 where: short stacking energy: -125.955 Base-Backbone interact. energy: 1.145 local terms energy: -130.866090 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -595.263673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654975 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.001 local terms energy: -169.835287 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -589.331993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.331993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447685 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.001 local terms energy: -165.567537 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -581.756505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146978 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.001 local terms energy: -163.281317 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -569.523772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.523772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718813 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.011 local terms energy: -147.051092 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -567.626484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003667 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.043 local terms energy: -157.277232 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -546.551814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.551814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.170080 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -147.608 Base-Backbone interact. energy: 1.323 local terms energy: -152.299919 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -528.997847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.997847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.489357 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.754 local terms energy: -132.596322 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -522.694557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.694557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.819194 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -146.848 Base-Backbone interact. energy: -1.986 local terms energy: -138.430267 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -503.310588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.310588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.728160 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.971 local terms energy: -126.423774 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -462.943764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.943764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.092692 (E_RNA) where: Base-Base interactions energy: -358.258 where: short stacking energy: -129.412 Base-Backbone interact. energy: -0.696 local terms energy: -107.138785 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 3.149 (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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -588.962258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.962258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259438 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.001 local terms energy: -169.188661 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -594.448430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.643859 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.239 local terms energy: -169.779685 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -584.776145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.776145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973055 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.001 local terms energy: -157.765886 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -580.831134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.372543 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.165 local terms energy: -154.563485 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -576.467594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.467594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.738962 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.001 local terms energy: -160.389240 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -536.703983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.703983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.319383 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.930 local terms energy: -120.851018 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -9.842 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -541.673123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.673123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.760496 (E_RNA) where: Base-Base interactions energy: -394.462 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.145 local terms energy: -149.153631 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -503.785341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.785341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.755243 (E_RNA) where: Base-Base interactions energy: -370.830 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.665 local terms energy: -135.260028 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 2.970 (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: 335 Temperature: 1.300000 Total energy: -505.709310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.709310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.340446 (E_RNA) where: Base-Base interactions energy: -378.676 where: short stacking energy: -130.816 Base-Backbone interact. energy: 0.179 local terms energy: -127.843666 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -432.712537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.712537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.085542 (E_RNA) where: Base-Base interactions energy: -317.741 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.525 local terms energy: -120.820329 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -593.321455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.321455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395893 (E_RNA) where: Base-Base interactions energy: -427.560 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.834538 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -592.162030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.162030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235328 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.001 local terms energy: -160.446226 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -581.692500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.159193 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.041 local terms energy: -158.230467 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -578.153501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718468 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.122 local terms energy: -156.650300 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -547.290091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.290091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.493398 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -148.682 Base-Backbone interact. energy: 3.924 local terms energy: -145.934318 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -558.400721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.400721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766354 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.001 local terms energy: -151.684286 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -543.463661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948404 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.144 local terms energy: -141.357028 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -512.756649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.756649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.613127 (E_RNA) where: Base-Base interactions energy: -374.342 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.856 local terms energy: -139.415709 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -510.986188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.986188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532246 (E_RNA) where: Base-Base interactions energy: -378.256 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.554 local terms energy: -135.220470 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -466.710303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.710303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.676132 (E_RNA) where: Base-Base interactions energy: -358.078 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.445 local terms energy: -110.685355 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -597.174728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.174728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.218640 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.160 local terms energy: -162.604514 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -585.095890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.311395 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.041 local terms energy: -164.731986 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -579.725562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.725562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.025695 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.281 local terms energy: -162.902349 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -588.131254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493603 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.041 local terms energy: -162.397700 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -540.055751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.055751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336707 (E_RNA) where: Base-Base interactions energy: -404.208 where: short stacking energy: -150.437 Base-Backbone interact. energy: 1.342 local terms energy: -138.361965 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -564.249874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.249874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.775831 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.044 local terms energy: -155.257285 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -553.417141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875641 (E_RNA) where: Base-Base interactions energy: -413.611 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.156 local terms energy: -140.108308 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -514.233978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.233978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.529002 (E_RNA) where: Base-Base interactions energy: -387.135 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.565 local terms energy: -126.829768 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -498.469690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.469690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.464419 (E_RNA) where: Base-Base interactions energy: -375.127 where: short stacking energy: -136.434 Base-Backbone interact. energy: -0.017 local terms energy: -124.858211 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -462.805854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.805854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.767755 (E_RNA) where: Base-Base interactions energy: -357.695 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.003 local terms energy: -109.193934 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -597.284777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.284777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.460145 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.005 local terms energy: -161.121220 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -584.905986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.905986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.012157 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.009 local terms energy: -155.131850 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -578.652470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.652470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875182 (E_RNA) where: Base-Base interactions energy: -420.467 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.055 local terms energy: -158.353973 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -576.300512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.300512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586996 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.003 local terms energy: -155.633434 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -557.837930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.837930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463433 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.006 local terms energy: -152.340371 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -531.408483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.408483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.682599 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.954 local terms energy: -133.928911 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -566.845320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.845320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.160137 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.001 local terms energy: -145.520485 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -499.595495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.595495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.317934 (E_RNA) where: Base-Base interactions energy: -379.121 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.593 local terms energy: -122.603409 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -494.977489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.977489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.950587 (E_RNA) where: Base-Base interactions energy: -381.297 where: short stacking energy: -133.144 Base-Backbone interact. energy: 0.197 local terms energy: -115.100102 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -497.773117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.773117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.661247 (E_RNA) where: Base-Base interactions energy: -381.495 where: short stacking energy: -146.632 Base-Backbone interact. energy: 0.403 local terms energy: -117.569222 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -595.769883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.769883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986231 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.002 local terms energy: -169.152469 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -584.646885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.753997 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -163.746 Base-Backbone interact. energy: 0.869 local terms energy: -157.790223 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -596.827046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.827046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296971 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.001 local terms energy: -163.216340 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -574.234290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.234290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.764853 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -157.761 Base-Backbone interact. energy: 0.030 local terms energy: -163.918055 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -571.961276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.417169 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.157 local terms energy: -152.665532 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -562.856869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.856869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518597 (E_RNA) where: Base-Base interactions energy: -407.678 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.046 local terms energy: -155.795301 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -523.770311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.770311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167943 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -140.757 Base-Backbone interact. energy: 0.949 local terms energy: -133.286895 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -518.727056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.727056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.271694 (E_RNA) where: Base-Base interactions energy: -381.510 where: short stacking energy: -144.986 Base-Backbone interact. energy: -2.149 local terms energy: -135.612081 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -504.860032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.860032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731839 (E_RNA) where: Base-Base interactions energy: -376.636 where: short stacking energy: -136.831 Base-Backbone interact. energy: 1.438 local terms energy: -130.534113 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -486.377540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.377540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.271744 (E_RNA) where: Base-Base interactions energy: -367.849 where: short stacking energy: -138.464 Base-Backbone interact. energy: 5.430 local terms energy: -125.853229 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.894 (S_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: 340 Temperature: 0.900000 Total energy: -592.642465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.642465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826495 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.003 local terms energy: -166.694233 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -589.923303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071563 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.001 local terms energy: -158.381754 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -578.642296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.931585 (E_RNA) where: Base-Base interactions energy: -415.648 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.001 local terms energy: -163.282333 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -575.494861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.494861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780764 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.003 local terms energy: -153.874361 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -574.419159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747828 (E_RNA) where: Base-Base interactions energy: -417.684 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.631 local terms energy: -156.432864 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -565.024718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495199 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.001 local terms energy: -157.502713 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -527.375667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.375667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.121878 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -146.833 Base-Backbone interact. energy: 0.129 local terms energy: -134.125279 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -513.720338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.720338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.798367 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -140.495 Base-Backbone interact. energy: -1.466 local terms energy: -125.209786 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -10.283 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -512.214686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.214686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.088101 (E_RNA) where: Base-Base interactions energy: -388.797 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.552 local terms energy: -123.738779 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -479.625765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.625765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.438255 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.646 local terms energy: -119.703285 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -592.513943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827952 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.003 local terms energy: -161.186445 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -593.243553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.319789 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -163.011 Base-Backbone interact. energy: 0.893 local terms energy: -169.409612 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -578.647036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877455 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.000 local terms energy: -161.532976 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -578.423303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.544100 (E_RNA) where: Base-Base interactions energy: -421.754 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.001 local terms energy: -156.789751 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -571.038225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238222 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.003 local terms energy: -155.074827 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -562.411500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762925 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.003 local terms energy: -148.465211 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -520.605883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.605883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.788978 (E_RNA) where: Base-Base interactions energy: -398.487 where: short stacking energy: -150.217 Base-Backbone interact. energy: 0.504 local terms energy: -123.806483 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -503.418713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.418713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.905747 (E_RNA) where: Base-Base interactions energy: -397.205 where: short stacking energy: -141.735 Base-Backbone interact. energy: 5.808 local terms energy: -112.509231 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -506.479178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.479178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.308551 (E_RNA) where: Base-Base interactions energy: -382.582 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.253 local terms energy: -127.473652 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -492.879911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.879911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.623620 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -137.309 Base-Backbone interact. energy: 0.861 local terms energy: -119.952958 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -586.966496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.966496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.237197 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.032 local terms energy: -165.003537 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -590.182860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.182860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.478470 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.124 local terms energy: -160.538513 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -581.634851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.634851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.796592 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.012 local terms energy: -161.955400 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -561.322884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505029 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.002 local terms energy: -142.888951 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -569.700109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761893 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.243 local terms energy: -153.590131 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -561.408824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.408824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.616706 (E_RNA) where: Base-Base interactions energy: -411.525 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.001 local terms energy: -150.091003 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -527.489550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.489550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.966808 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -145.204 Base-Backbone interact. energy: 2.844 local terms energy: -143.466476 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -514.421880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.421880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.655172 (E_RNA) where: Base-Base interactions energy: -389.209 where: short stacking energy: -137.298 Base-Backbone interact. energy: -0.471 local terms energy: -125.021204 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -504.257087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.257087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.139231 (E_RNA) where: Base-Base interactions energy: -369.854 where: short stacking energy: -139.793 Base-Backbone interact. energy: -1.913 local terms energy: -133.372457 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -502.283495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.283495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.048436 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -140.113 Base-Backbone interact. energy: 3.671 local terms energy: -131.171600 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -598.754015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.754015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969257 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.085 local terms energy: -166.995554 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -595.719441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877566 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.004 local terms energy: -166.189831 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -580.018425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.018425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.159270 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.001 local terms energy: -162.979009 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -582.207404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.401286 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.001 local terms energy: -160.660234 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -556.563085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960977 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.002 local terms energy: -147.014722 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -563.863957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.863957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.140565 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.519 local terms energy: -147.461623 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -536.233166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.233166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.948422 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -146.477 Base-Backbone interact. energy: 0.684 local terms energy: -139.465191 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -507.106504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.106504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.723283 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.054 local terms energy: -133.310493 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -481.574414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.574414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.055080 (E_RNA) where: Base-Base interactions energy: -353.789 where: short stacking energy: -129.200 Base-Backbone interact. energy: 1.344 local terms energy: -130.610537 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -498.552915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.552915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551207 (E_RNA) where: Base-Base interactions energy: -363.679 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.946 local terms energy: -134.926207 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -590.225466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511255 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.280 local terms energy: -159.619849 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -585.446768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.446768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.628363 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.014 local terms energy: -156.205869 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -583.265402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.265402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411316 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.001 local terms energy: -162.649738 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -570.582458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.582458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947850 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.001 local terms energy: -160.949287 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -559.169224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.169224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927927 (E_RNA) where: Base-Base interactions energy: -402.288 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.000 local terms energy: -157.639969 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -552.872056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.872390 (E_RNA) where: Base-Base interactions energy: -403.591 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.005 local terms energy: -150.277003 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -535.511162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.511162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.819857 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.085 local terms energy: -137.355697 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -518.066789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.066789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198411 (E_RNA) where: Base-Base interactions energy: -381.414 where: short stacking energy: -138.226 Base-Backbone interact. energy: 0.180 local terms energy: -140.058686 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -496.879385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.210118 (E_RNA) where: Base-Base interactions energy: -379.557 where: short stacking energy: -140.718 Base-Backbone interact. energy: 0.309 local terms energy: -118.961853 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -488.321684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.321684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.462216 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -143.432 Base-Backbone interact. energy: -0.704 local terms energy: -129.495712 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -595.941988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.026526 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.212 local terms energy: -164.127723 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -579.448520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.884694 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.001 local terms energy: -156.912266 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -577.436237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.578136 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.005 local terms energy: -149.611520 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.142 (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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -575.823766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106664 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.001 local terms energy: -155.327386 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -579.490495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.490495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693666 (E_RNA) where: Base-Base interactions energy: -420.689 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.280 local terms energy: -160.654189 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -549.534120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.494910 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.590 local terms energy: -145.471352 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -525.712706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.712706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828575 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -150.903 Base-Backbone interact. energy: 0.959 local terms energy: -128.042512 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -504.919540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.919540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.120695 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -131.492 Base-Backbone interact. energy: 0.216 local terms energy: -137.291823 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -514.689997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.689997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.423986 (E_RNA) where: Base-Base interactions energy: -369.884 where: short stacking energy: -139.319 Base-Backbone interact. energy: 1.292 local terms energy: -146.831464 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -503.005850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.005850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.278741 (E_RNA) where: Base-Base interactions energy: -376.154 where: short stacking energy: -148.407 Base-Backbone interact. energy: -1.333 local terms energy: -128.791119 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 3.273 (S_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: 346 Temperature: 0.900000 Total energy: -598.355539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.355539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.747734 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.001 local terms energy: -166.496497 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -593.912721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.912721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135356 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.002 local terms energy: -160.959031 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -580.489386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.489386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120097 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.000 local terms energy: -163.808327 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -578.163717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.163717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.724978 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.281 local terms energy: -158.101734 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -579.871883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.871883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020756 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.087 local terms energy: -161.201055 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -555.881870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.881870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.200715 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.020 local terms energy: -147.699673 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -510.454644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.454644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.197201 (E_RNA) where: Base-Base interactions energy: -386.647 where: short stacking energy: -146.761 Base-Backbone interact. energy: 0.625 local terms energy: -125.175151 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -527.518398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.518398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.136882 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -144.191 Base-Backbone interact. energy: 3.765 local terms energy: -139.865160 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -493.321754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.321754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.895493 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -138.817 Base-Backbone interact. energy: 1.257 local terms energy: -123.076476 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -485.354356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.354356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.683734 (E_RNA) where: Base-Base interactions energy: -368.735 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.167 local terms energy: -117.781804 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -599.236572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.236572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561538 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.519 local terms energy: -168.884606 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -584.830651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.060542 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.618 local terms energy: -167.162561 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -578.976855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.138724 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.042 local terms energy: -157.125918 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -587.482100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.482100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.333917 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.000 local terms energy: -161.916323 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -568.924512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.924512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296622 (E_RNA) where: Base-Base interactions energy: -410.735 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.006 local terms energy: -158.670713 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -529.856610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.856610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.292244 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.621 local terms energy: -141.338682 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -535.238591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.238591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.715952 (E_RNA) where: Base-Base interactions energy: -398.696 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.021 local terms energy: -136.998814 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -497.022782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.022782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.469594 (E_RNA) where: Base-Base interactions energy: -368.526 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.236 local terms energy: -129.707827 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -504.100553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.100553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.360683 (E_RNA) where: Base-Base interactions energy: -379.173 where: short stacking energy: -142.936 Base-Backbone interact. energy: 0.851 local terms energy: -128.153385 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -499.634113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.634113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500556 (E_RNA) where: Base-Base interactions energy: -364.206 where: short stacking energy: -131.910 Base-Backbone interact. energy: 2.158 local terms energy: -139.453376 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -597.060115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.060115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384450 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.001 local terms energy: -166.615697 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -591.711822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959085 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.001 local terms energy: -165.664529 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -590.408239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.939274 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.705347 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -571.312658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.312658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.979566 (E_RNA) where: Base-Base interactions energy: -421.780 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.000 local terms energy: -150.884301 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -561.691768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.838976 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.014 local terms energy: -147.778239 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.147 (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: 348 Temperature: 1.150000 Total energy: -525.928286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.928286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.662128 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -147.396 Base-Backbone interact. energy: 0.713 local terms energy: -139.270906 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.734 (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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -498.337265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.337265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.721660 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.712 local terms energy: -128.784815 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -546.885477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520610 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.200 local terms energy: -138.721274 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -505.358453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.358453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.794539 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -147.731 Base-Backbone interact. energy: -1.348 local terms energy: -118.811940 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -495.226974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.226974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.868652 (E_RNA) where: Base-Base interactions energy: -370.892 where: short stacking energy: -137.349 Base-Backbone interact. energy: 0.882 local terms energy: -125.858646 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -589.042272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.597968 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.000 local terms energy: -164.916962 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -589.286581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.460608 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.001 local terms energy: -162.546890 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -580.399896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.399896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641622 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.001 local terms energy: -157.262328 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -572.828037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.828037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.555799 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.001 local terms energy: -165.607087 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -554.707973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.115817 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.004 local terms energy: -146.707102 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -510.189135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.189135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.652975 (E_RNA) where: Base-Base interactions energy: -371.126 where: short stacking energy: -135.844 Base-Backbone interact. energy: 0.769 local terms energy: -142.295524 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 2.464 (S_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: 349 Temperature: 1.200000 Total energy: -518.407122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.758759 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.349 local terms energy: -142.259771 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -551.220432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.220432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.877622 (E_RNA) where: Base-Base interactions energy: -411.373 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.002 local terms energy: -140.956216 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -493.166115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.166115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.441450 (E_RNA) where: Base-Base interactions energy: -369.038 where: short stacking energy: -138.349 Base-Backbone interact. energy: 1.704 local terms energy: -127.107437 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -487.835164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.835164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.626293 (E_RNA) where: Base-Base interactions energy: -365.090 where: short stacking energy: -129.995 Base-Backbone interact. energy: -0.973 local terms energy: -124.563244 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 2.791 (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: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -592.399429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.399429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063857 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.157 local terms energy: -162.144905 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -588.525956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.525956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.717140 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.005 local terms energy: -162.449698 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -567.242540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.743938 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.006 local terms energy: -144.509348 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -578.529410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.529410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624045 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.000 local terms energy: -152.695483 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -570.192178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.192178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.808584 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -151.032 Base-Backbone interact. energy: 0.381 local terms energy: -163.755574 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -500.382372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.382372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.262021 (E_RNA) where: Base-Base interactions energy: -369.246 where: short stacking energy: -138.160 Base-Backbone interact. energy: 0.280 local terms energy: -135.296616 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -550.743722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.743722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.407359 (E_RNA) where: Base-Base interactions energy: -403.281 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.013 local terms energy: -148.112961 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -500.173159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.173159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.487406 (E_RNA) where: Base-Base interactions energy: -375.438 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.425 local terms energy: -126.624706 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 2.314 (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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -492.564418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.564418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.638247 (E_RNA) where: Base-Base interactions energy: -380.244 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.107 local terms energy: -113.287212 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -503.967695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.967695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.768892 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -138.999 Base-Backbone interact. energy: 1.312 local terms energy: -124.749710 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -598.666367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837989 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.000 local terms energy: -165.256759 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -579.689592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.689592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185985 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.006 local terms energy: -161.023923 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -581.226928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.226928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.486080 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.009 local terms energy: -164.946788 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -577.194746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.194746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.606750 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.334 local terms energy: -151.437230 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -577.222235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431631 (E_RNA) where: Base-Base interactions energy: -416.736 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.020 local terms energy: -160.676273 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -559.060281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.060281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.649594 (E_RNA) where: Base-Base interactions energy: -411.763 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.002 local terms energy: -147.883929 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -494.528253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.528253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.335541 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.133 local terms energy: -127.565472 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -520.248004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.248004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.779788 (E_RNA) where: Base-Base interactions energy: -382.837 where: short stacking energy: -136.332 Base-Backbone interact. energy: 4.012 local terms energy: -141.954901 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -487.731909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.731909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.791352 (E_RNA) where: Base-Base interactions energy: -366.916 where: short stacking energy: -134.853 Base-Backbone interact. energy: 3.658 local terms energy: -125.533588 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -480.023761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.023761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.919790 (E_RNA) where: Base-Base interactions energy: -365.428 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.917 local terms energy: -114.575125 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -10.490 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -595.341284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493389 (E_RNA) where: Base-Base interactions energy: -434.442 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.576 local terms energy: -160.533074 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -594.447211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.447211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561716 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.000 local terms energy: -168.052127 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -582.914519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.914519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132603 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.005 local terms energy: -154.774079 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -578.426725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.426725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.600846 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.002 local terms energy: -164.732330 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -561.129199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.129199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.268163 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.231 local terms energy: -142.899350 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -546.710291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.240471 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.842 local terms energy: -136.153971 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -516.063225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.063225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.492757 (E_RNA) where: Base-Base interactions energy: -387.985 where: short stacking energy: -136.050 Base-Backbone interact. energy: 2.414 local terms energy: -130.921860 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -488.602888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.602888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.969634 (E_RNA) where: Base-Base interactions energy: -349.097 where: short stacking energy: -134.716 Base-Backbone interact. energy: 1.112 local terms energy: -142.985372 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -491.733265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.174868 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.047 local terms energy: -136.016316 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -483.804486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.804486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.120063 (E_RNA) where: Base-Base interactions energy: -364.291 where: short stacking energy: -138.451 Base-Backbone interact. energy: -0.344 local terms energy: -122.485620 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -591.622284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747288 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.003 local terms energy: -155.189482 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -593.982469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.982469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.168827 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.041 local terms energy: -166.514506 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -583.919234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.919234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.085413 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.000 local terms energy: -161.242815 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -579.434411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.434411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.589901 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.001 local terms energy: -154.910326 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -569.378846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.378846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.616934 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.124 local terms energy: -154.703032 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -558.206200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.366197 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.004 local terms energy: -145.590541 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -512.073252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.073252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.207247 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -136.491 Base-Backbone interact. energy: 0.765 local terms energy: -138.073045 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -498.414672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.414672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.834883 (E_RNA) where: Base-Base interactions energy: -364.241 where: short stacking energy: -134.690 Base-Backbone interact. energy: 2.726 local terms energy: -147.318989 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -470.787558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.787558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.638441 (E_RNA) where: Base-Base interactions energy: -344.191 where: short stacking energy: -127.083 Base-Backbone interact. energy: -1.904 local terms energy: -127.542934 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -488.913086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.913086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.797772 (E_RNA) where: Base-Base interactions energy: -369.190 where: short stacking energy: -132.192 Base-Backbone interact. energy: 2.006 local terms energy: -122.613509 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -589.053807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.053807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153960 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.000 local terms energy: -160.081793 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -597.341365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.417784 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.001 local terms energy: -166.479753 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -581.967616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.967616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212437 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.001 local terms energy: -156.237632 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -578.202402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438240 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.002 local terms energy: -161.242571 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -560.906527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107038 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.003 local terms energy: -143.430674 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -557.785744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.785744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182719 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.167 local terms energy: -141.890908 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -508.943536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.943536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871150 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -145.005 Base-Backbone interact. energy: 3.185 local terms energy: -115.766827 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -506.993956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.993956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.874042 (E_RNA) where: Base-Base interactions energy: -366.415 where: short stacking energy: -132.206 Base-Backbone interact. energy: 3.647 local terms energy: -145.106645 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -445.711765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.711765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.373272 (E_RNA) where: Base-Base interactions energy: -320.506 where: short stacking energy: -122.675 Base-Backbone interact. energy: -0.259 local terms energy: -128.607719 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -475.136802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.136802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.325474 (E_RNA) where: Base-Base interactions energy: -370.110 where: short stacking energy: -144.495 Base-Backbone interact. energy: 0.445 local terms energy: -108.661058 where: bonds (distance) C4'-P energy: -9.526 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -587.479865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.479865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.487657 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.023 local terms energy: -156.106899 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.008 (S_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: 355 Temperature: 0.950000 Total energy: -594.523069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.523069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.720535 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.172 local terms energy: -170.299742 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -582.953955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100279 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.004 local terms energy: -159.216487 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -578.929213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901161 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.001 local terms energy: -166.740553 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -572.744811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.051910 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.001 local terms energy: -156.771547 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -530.109573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.109573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.811858 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -143.943 Base-Backbone interact. energy: -1.173 local terms energy: -141.064945 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -561.524900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.524900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.862742 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.000 local terms energy: -148.256939 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -510.904079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.904079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.772954 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -142.803 Base-Backbone interact. energy: 0.249 local terms energy: -126.978989 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -472.027188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.027188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.615011 (E_RNA) where: Base-Base interactions energy: -350.369 where: short stacking energy: -125.389 Base-Backbone interact. energy: -0.104 local terms energy: -123.141889 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -486.508294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.508294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910775 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -131.676 Base-Backbone interact. energy: 0.139 local terms energy: -120.078048 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -594.602625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.602625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756796 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.414 local terms energy: -162.449948 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -598.754280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.754280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054447 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.000 local terms energy: -167.063663 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -581.980889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.980889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.138223 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.009 local terms energy: -160.260358 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -569.344074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457568 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.240 local terms energy: -156.232874 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -566.885798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.885798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.253939 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.002 local terms energy: -150.689043 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -535.474861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.474861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022402 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -153.367 Base-Backbone interact. energy: 0.353 local terms energy: -131.971393 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -556.442833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.442833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917026 (E_RNA) where: Base-Base interactions energy: -406.099 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.643 local terms energy: -150.175044 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -501.600899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.600899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.157624 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -137.205 Base-Backbone interact. energy: 0.518 local terms energy: -138.313504 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -496.311204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.311204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.326775 (E_RNA) where: Base-Base interactions energy: -362.457 where: short stacking energy: -135.139 Base-Backbone interact. energy: 2.010 local terms energy: -136.880384 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -477.339676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.339676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.158026 (E_RNA) where: Base-Base interactions energy: -352.751 where: short stacking energy: -128.396 Base-Backbone interact. energy: 0.449 local terms energy: -127.855943 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -586.292039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.582508 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.001 local terms energy: -160.380752 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -588.636429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.636429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826980 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.339 local terms energy: -160.497058 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -579.251806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759426 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.002 local terms energy: -162.094566 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -573.573087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035034 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.123 local terms energy: -151.499177 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -573.309824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.309824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704514 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.000 local terms energy: -160.675264 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -553.391363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.391363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.039463 (E_RNA) where: Base-Base interactions energy: -409.123 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.414 local terms energy: -144.501947 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -510.865110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.865110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.881647 (E_RNA) where: Base-Base interactions energy: -374.528 where: short stacking energy: -145.594 Base-Backbone interact. energy: 1.070 local terms energy: -138.423870 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -506.261987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.261987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.626938 (E_RNA) where: Base-Base interactions energy: -378.968 where: short stacking energy: -140.657 Base-Backbone interact. energy: 0.287 local terms energy: -127.946108 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -505.821590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.821590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.303433 (E_RNA) where: Base-Base interactions energy: -366.467 where: short stacking energy: -135.687 Base-Backbone interact. energy: -0.518 local terms energy: -140.318807 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -473.318076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.318076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.710896 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -131.992 Base-Backbone interact. energy: 0.058 local terms energy: -116.553150 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -594.208746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252958 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.020 local terms energy: -171.201430 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -590.400068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633786 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.798504 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -584.387392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.387392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.830879 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.258 local terms energy: -163.054169 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -571.238022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.238022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.464612 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.279 local terms energy: -158.750232 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -574.544987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.833280 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.005 local terms energy: -157.140074 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -543.664893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.664893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.486569 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.015 local terms energy: -158.486685 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -517.543091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.862893 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -139.537 Base-Backbone interact. energy: -0.435 local terms energy: -134.675196 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -505.682606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.682606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.473572 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -145.810 Base-Backbone interact. energy: 2.297 local terms energy: -133.691411 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 1.791 (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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -513.182932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.182932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.341147 (E_RNA) where: Base-Base interactions energy: -380.199 where: short stacking energy: -138.659 Base-Backbone interact. energy: 1.221 local terms energy: -136.192511 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -454.527797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.527797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.911274 (E_RNA) where: Base-Base interactions energy: -340.694 where: short stacking energy: -124.767 Base-Backbone interact. energy: 2.353 local terms energy: -119.570450 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -605.897335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.070579 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.000 local terms energy: -168.674325 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -589.719950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016629 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.123 local terms energy: -159.985636 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -586.720841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062511 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.361 local terms energy: -163.180389 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -576.778149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128739 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.089 local terms energy: -153.373816 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -572.947025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.947025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.381924 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.001 local terms energy: -153.640116 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -544.984926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.984926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.275307 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.006 local terms energy: -150.536725 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -522.538249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.538249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.239488 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -144.011 Base-Backbone interact. energy: -1.365 local terms energy: -125.363502 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -515.080692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.080692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.630143 (E_RNA) where: Base-Base interactions energy: -383.178 where: short stacking energy: -147.345 Base-Backbone interact. energy: 1.888 local terms energy: -134.494424 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -514.525444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.525444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.799468 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -141.530 Base-Backbone interact. energy: 0.572 local terms energy: -134.302529 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -450.486973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.486973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.874586 (E_RNA) where: Base-Base interactions energy: -352.755 where: short stacking energy: -121.979 Base-Backbone interact. energy: 2.544 local terms energy: -102.664193 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -599.419645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660693 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.001 local terms energy: -167.481565 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -592.870464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.870464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055608 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.042 local terms energy: -168.415347 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -592.244443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431997 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.001 local terms energy: -162.309922 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -581.018138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.566280 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -159.553 Base-Backbone interact. energy: 0.756 local terms energy: -155.470534 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -568.262314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.262314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723226 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.052 local terms energy: -159.669080 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -541.170126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.170126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.742151 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.047 local terms energy: -144.525787 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -517.832029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.832029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.239191 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.591 local terms energy: -121.371816 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -517.312651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.312651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.051832 (E_RNA) where: Base-Base interactions energy: -383.625 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.125 local terms energy: -134.301770 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -520.862739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.862739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.545809 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.524 local terms energy: -126.675424 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -444.599394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.599394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.357727 (E_RNA) where: Base-Base interactions energy: -337.348 where: short stacking energy: -124.842 Base-Backbone interact. energy: -0.602 local terms energy: -110.407976 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 3.758 (S_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: 361 Temperature: 0.900000 Total energy: -600.023863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.023863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309261 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.127 local terms energy: -176.759759 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -589.780450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.939674 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.001 local terms energy: -161.359447 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -574.236341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.236341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577107 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.004 local terms energy: -148.369665 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -586.559675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.559675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.827896 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.004 local terms energy: -163.518016 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -573.272050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.721872 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.007 local terms energy: -164.010030 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -537.745153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.745153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.701806 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.006 local terms energy: -142.395329 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -534.311900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.311900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.991294 (E_RNA) where: Base-Base interactions energy: -403.306 where: short stacking energy: -150.052 Base-Backbone interact. energy: -1.005 local terms energy: -130.680203 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -503.724369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.724369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.548615 (E_RNA) where: Base-Base interactions energy: -369.166 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.345 local terms energy: -138.282754 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -510.724034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.724034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.313862 (E_RNA) where: Base-Base interactions energy: -373.551 where: short stacking energy: -135.505 Base-Backbone interact. energy: 0.029 local terms energy: -137.792178 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -443.475747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.475747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.918671 (E_RNA) where: Base-Base interactions energy: -331.352 where: short stacking energy: -118.199 Base-Backbone interact. energy: 5.069 local terms energy: -120.635196 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -594.327578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.327578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776450 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -167.029 Base-Backbone interact. energy: 0.503 local terms energy: -167.691091 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -591.916973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.916973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018675 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.296 local terms energy: -169.294218 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -582.462453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.937226 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.280 local terms energy: -156.253446 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -563.167718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484652 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.000 local terms energy: -152.991784 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -562.761169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.761169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.028958 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.002 local terms energy: -144.514356 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -545.114360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.428631 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.073 local terms energy: -140.105801 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -528.233886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.233886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.555723 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.116 local terms energy: -126.422143 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -496.891588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.891588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346833 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.592 local terms energy: -126.341721 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -502.795999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.795999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519789 (E_RNA) where: Base-Base interactions energy: -377.346 where: short stacking energy: -140.590 Base-Backbone interact. energy: -1.256 local terms energy: -125.917558 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -444.768419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.768419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.288921 (E_RNA) where: Base-Base interactions energy: -342.007 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.654 local terms energy: -105.627352 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -603.199887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332277 (E_RNA) where: Base-Base interactions energy: -435.908 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.000 local terms energy: -167.424079 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -597.560151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109984 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.007 local terms energy: -170.446835 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -582.531397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.531397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069030 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.000 local terms energy: -151.650689 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -573.424192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.424192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.991509 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.042 local terms energy: -155.769444 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -568.723867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.723867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067027 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.001 local terms energy: -156.137944 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -533.838001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.838001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.277303 (E_RNA) where: Base-Base interactions energy: -397.218 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.001 local terms energy: -137.058042 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -527.804753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.804753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224840 (E_RNA) where: Base-Base interactions energy: -384.490 where: short stacking energy: -138.574 Base-Backbone interact. energy: 0.533 local terms energy: -144.267913 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -510.908614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.908614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.018075 (E_RNA) where: Base-Base interactions energy: -380.295 where: short stacking energy: -142.814 Base-Backbone interact. energy: 0.563 local terms energy: -133.286471 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -509.867273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.867273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.667591 (E_RNA) where: Base-Base interactions energy: -380.044 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.021 local terms energy: -131.602366 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -440.402866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.402866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.045593 (E_RNA) where: Base-Base interactions energy: -331.629 where: short stacking energy: -120.070 Base-Backbone interact. energy: 6.041 local terms energy: -119.457583 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -595.894916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.894916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944762 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.008 local terms energy: -165.777560 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -602.048586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.191414 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.005 local terms energy: -171.047237 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -586.364303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.923285 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.001 local terms energy: -172.367476 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -576.520291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.185892 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.005 local terms energy: -165.458573 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -569.288774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484358 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.123 local terms energy: -158.971953 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -531.597462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.597462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.525046 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.417 local terms energy: -129.662569 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -500.182526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.182526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.548908 (E_RNA) where: Base-Base interactions energy: -361.931 where: short stacking energy: -136.065 Base-Backbone interact. energy: 2.031 local terms energy: -143.649136 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 3.366 (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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -520.444868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.444868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.055413 (E_RNA) where: Base-Base interactions energy: -394.953 where: short stacking energy: -147.718 Base-Backbone interact. energy: 2.233 local terms energy: -128.334902 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -464.403861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.403861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.712808 (E_RNA) where: Base-Base interactions energy: -335.732 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.294 local terms energy: -129.686285 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -493.541960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.541960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.712388 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.412 local terms energy: -125.944033 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -595.915750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.915750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283572 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.001 local terms energy: -161.171250 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -597.555049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627878 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.001 local terms energy: -173.258302 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -588.115113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.115113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612178 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.002 local terms energy: -163.295317 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -577.786588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910917 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.001 local terms energy: -156.016467 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -571.678574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.072876 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.001 local terms energy: -154.960581 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -518.850282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.121728 (E_RNA) where: Base-Base interactions energy: -391.356 where: short stacking energy: -141.447 Base-Backbone interact. energy: 1.654 local terms energy: -129.419892 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -541.658380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.658380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.067886 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.002 local terms energy: -143.516343 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -513.791177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.791177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.489634 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.165 local terms energy: -129.023144 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -461.396576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.396576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.390904 (E_RNA) where: Base-Base interactions energy: -349.484 where: short stacking energy: -127.506 Base-Backbone interact. energy: 0.288 local terms energy: -115.195472 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -489.874788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.874788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.945368 (E_RNA) where: Base-Base interactions energy: -366.446 where: short stacking energy: -137.054 Base-Backbone interact. energy: 0.500 local terms energy: -129.999528 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 6.071 (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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -593.103042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.440513 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.240 local terms energy: -156.064183 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -589.003766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.203278 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.156 local terms energy: -161.518544 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -585.187514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489530 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.002 local terms energy: -157.639815 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -574.269597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466281 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.000 local terms energy: -157.058843 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -576.627852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.627852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.928065 (E_RNA) where: Base-Base interactions energy: -416.931 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.004 local terms energy: -159.993215 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -521.660034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.660034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.953151 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -142.718 Base-Backbone interact. energy: 2.449 local terms energy: -132.667713 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -552.606880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.606880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048113 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.005 local terms energy: -140.809499 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -509.427841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.427841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.160955 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.659 local terms energy: -130.350073 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -508.600423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.600423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.845057 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -134.291 Base-Backbone interact. energy: -1.693 local terms energy: -145.064136 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -455.065014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.065014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.979104 (E_RNA) where: Base-Base interactions energy: -330.830 where: short stacking energy: -125.756 Base-Backbone interact. energy: -0.180 local terms energy: -125.969348 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -599.210272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.253546 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.000 local terms energy: -160.719477 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -592.148772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.148772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.490460 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.027 local terms energy: -163.833403 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -591.099422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.099422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262238 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.000 local terms energy: -160.681389 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -571.999242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.999242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193989 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.160 local terms energy: -155.745590 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -569.782623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.200134 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.179 local terms energy: -149.644748 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -564.484520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.484520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940716 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.003 local terms energy: -150.853308 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -502.802593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.802593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.958173 (E_RNA) where: Base-Base interactions energy: -364.774 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.389 local terms energy: -141.795156 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -524.577526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.576468 (E_RNA) where: Base-Base interactions energy: -395.160 where: short stacking energy: -150.184 Base-Backbone interact. energy: 1.232 local terms energy: -131.648291 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -516.070437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.070437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.677590 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -140.000 Base-Backbone interact. energy: -0.564 local terms energy: -143.742980 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.607 (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: 367 Temperature: 1.350000 Total energy: -462.628668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.628668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.386027 (E_RNA) where: Base-Base interactions energy: -348.124 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.065 local terms energy: -116.197948 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -597.401155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.808517 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.002 local terms energy: -165.150449 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -590.680837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.680837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008410 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.280 local terms energy: -169.156280 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -586.871113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.871113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.090650 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.001 local terms energy: -157.670532 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -572.946298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.946298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493020 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.001 local terms energy: -167.703134 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -570.886884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393974 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.013 local terms energy: -156.304581 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -559.559223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.559223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.035355 (E_RNA) where: Base-Base interactions energy: -408.821 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.003 local terms energy: -151.211425 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -522.762668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.762668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.976934 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -136.959 Base-Backbone interact. energy: 2.303 local terms energy: -139.857697 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -476.911419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.911419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.142015 (E_RNA) where: Base-Base interactions energy: -345.130 where: short stacking energy: -128.146 Base-Backbone interact. energy: 0.037 local terms energy: -135.049029 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -504.787443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.787443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.535826 (E_RNA) where: Base-Base interactions energy: -374.242 where: short stacking energy: -141.091 Base-Backbone interact. energy: -1.217 local terms energy: -135.005568 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.928 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -454.978053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.978053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.967363 (E_RNA) where: Base-Base interactions energy: -328.329 where: short stacking energy: -117.248 Base-Backbone interact. energy: 0.671 local terms energy: -131.309530 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 3.989 (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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -604.473979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.473979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722675 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.042 local terms energy: -166.919282 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -585.975488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.571397 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.243 local terms energy: -162.777619 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -589.545794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018231 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.000 local terms energy: -159.533353 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -575.386977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580980 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.002 local terms energy: -162.260299 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -558.230348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829479 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.020 local terms energy: -149.781482 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -527.358526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.358526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514889 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -142.509 Base-Backbone interact. energy: 1.011 local terms energy: -143.375983 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -556.658840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.658840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002517 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.002 local terms energy: -145.714200 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -493.184903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.612998 (E_RNA) where: Base-Base interactions energy: -365.616 where: short stacking energy: -131.806 Base-Backbone interact. energy: -1.494 local terms energy: -130.429278 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.926 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -478.914402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.914402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.283986 (E_RNA) where: Base-Base interactions energy: -363.748 where: short stacking energy: -132.670 Base-Backbone interact. energy: 4.104 local terms energy: -120.640095 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -475.912848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.912848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.348136 (E_RNA) where: Base-Base interactions energy: -356.252 where: short stacking energy: -130.865 Base-Backbone interact. energy: 0.508 local terms energy: -123.604156 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 3.435 (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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -591.579547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.579547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870222 (E_RNA) where: Base-Base interactions energy: -430.519 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.000 local terms energy: -161.351086 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -598.755264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252298 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.041 local terms energy: -167.519966 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -583.355045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.355045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.506740 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.001 local terms energy: -162.053208 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -580.145110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.145110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.362300 (E_RNA) where: Base-Base interactions energy: -418.663 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.632 local terms energy: -161.067085 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -573.134481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306032 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.003 local terms energy: -146.596870 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -549.095049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.095049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120376 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -153.900 Base-Backbone interact. energy: 2.113 local terms energy: -144.224522 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -568.826726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120610 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.000 local terms energy: -156.195101 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -511.614221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.802225 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -139.745 Base-Backbone interact. energy: 1.326 local terms energy: -132.294811 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -496.728457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.728457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.777280 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.733 local terms energy: -122.927773 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -462.631063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.631063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.640773 (E_RNA) where: Base-Base interactions energy: -343.058 where: short stacking energy: -119.499 Base-Backbone interact. energy: 0.734 local terms energy: -124.316622 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -587.674216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.674216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125425 (E_RNA) where: Base-Base interactions energy: -420.719 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.041 local terms energy: -167.364684 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -594.584357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.584357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731502 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.000 local terms energy: -166.784834 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -585.644321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788892 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.122 local terms energy: -163.313310 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -580.928617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.181678 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.003 local terms energy: -158.857975 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -570.165970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573654 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.002 local terms energy: -164.164280 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -567.385268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.565760 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.001 local terms energy: -144.657449 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -527.989645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.989645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.676482 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -146.629 Base-Backbone interact. energy: 0.007 local terms energy: -137.061782 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -507.557569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.557569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.373399 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -142.215 Base-Backbone interact. energy: -1.003 local terms energy: -129.616794 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -515.166424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.166424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928887 (E_RNA) where: Base-Base interactions energy: -383.615 where: short stacking energy: -137.749 Base-Backbone interact. energy: 0.894 local terms energy: -133.695021 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -478.698706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.698706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.452263 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -131.416 Base-Backbone interact. energy: -0.329 local terms energy: -113.735428 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -597.627973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.016296 (E_RNA) where: Base-Base interactions energy: -428.176 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.238 local terms energy: -169.601747 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -587.423779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.423779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569253 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.000 local terms energy: -162.797857 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -575.474533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.474533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.645944 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.001 local terms energy: -157.413479 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -584.177065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246127 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.002 local terms energy: -161.175443 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -560.289424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.708699 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.005 local terms energy: -147.303807 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -575.916200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076525 (E_RNA) where: Base-Base interactions energy: -415.413 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.000 local terms energy: -161.122342 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -513.112503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.112503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.082135 (E_RNA) where: Base-Base interactions energy: -379.119 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.652 local terms energy: -134.311087 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -519.070826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.070826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141296 (E_RNA) where: Base-Base interactions energy: -383.466 where: short stacking energy: -139.493 Base-Backbone interact. energy: 0.893 local terms energy: -137.568147 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -499.611559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.611559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832828 (E_RNA) where: Base-Base interactions energy: -374.711 where: short stacking energy: -138.852 Base-Backbone interact. energy: -1.548 local terms energy: -125.741623 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -468.716401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.716401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.874733 (E_RNA) where: Base-Base interactions energy: -345.317 where: short stacking energy: -128.448 Base-Backbone interact. energy: -0.335 local terms energy: -124.478837 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -596.030147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400479 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.000 local terms energy: -164.187503 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -587.455675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.455675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701085 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.003 local terms energy: -160.637971 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -575.610960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.185172 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.158 local terms energy: -153.426523 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -570.965097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.965097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453572 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.009 local terms energy: -154.499249 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -569.136689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.287745 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.003 local terms energy: -156.113060 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -520.568187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.568187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.051578 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.976 local terms energy: -144.565143 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -556.684418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.684418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.754874 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.001 local terms energy: -137.823023 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -525.226746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.226746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.628103 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -140.702 Base-Backbone interact. energy: -1.012 local terms energy: -137.558628 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -507.090469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.090469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.502118 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -141.867 Base-Backbone interact. energy: -1.771 local terms energy: -135.241152 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -453.181528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.181528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.920342 (E_RNA) where: Base-Base interactions energy: -337.946 where: short stacking energy: -121.579 Base-Backbone interact. energy: 0.346 local terms energy: -122.319854 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -591.403348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.403348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421153 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.413 local terms energy: -160.792532 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -585.580234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.580234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.751880 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.001 local terms energy: -165.705286 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -573.943375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.943375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987875 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.424 local terms energy: -161.040082 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -573.181208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.181208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595755 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.122 local terms energy: -157.164754 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -565.003330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.003330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.060477 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.762 local terms energy: -158.202716 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -526.042810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.042810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.772197 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -148.682 Base-Backbone interact. energy: 2.158 local terms energy: -134.815810 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -558.060452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.060452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300450 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.003 local terms energy: -150.519434 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -514.734290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.734290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.587989 (E_RNA) where: Base-Base interactions energy: -387.642 where: short stacking energy: -150.599 Base-Backbone interact. energy: 1.393 local terms energy: -130.330415 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -507.560381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.560381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.717960 (E_RNA) where: Base-Base interactions energy: -374.902 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.567 local terms energy: -133.248194 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -476.320104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.320104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.774638 (E_RNA) where: Base-Base interactions energy: -344.271 where: short stacking energy: -131.536 Base-Backbone interact. energy: -0.287 local terms energy: -135.215882 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -592.761385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.969441 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.009 local terms energy: -162.015684 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -593.617411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131393 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.001 local terms energy: -161.249424 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -582.712885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204721 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.001 local terms energy: -163.828091 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -571.307762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.831902 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -161.558 Base-Backbone interact. energy: 0.660 local terms energy: -153.882413 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -567.161128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.161128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.783441 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.016 local terms energy: -153.117790 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -560.277086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.277086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643526 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.042 local terms energy: -146.387555 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -513.240779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.240779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.786264 (E_RNA) where: Base-Base interactions energy: -381.899 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.510 local terms energy: -131.376354 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -516.907670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.907670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.480633 (E_RNA) where: Base-Base interactions energy: -386.030 where: short stacking energy: -142.133 Base-Backbone interact. energy: 1.284 local terms energy: -132.734327 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -501.562505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.562505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.533249 (E_RNA) where: Base-Base interactions energy: -382.767 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.431 local terms energy: -119.503247 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -478.968822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.968822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.788654 (E_RNA) where: Base-Base interactions energy: -356.768 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.434 local terms energy: -123.586200 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 1.820 (S_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: 376 Temperature: 0.900000 Total energy: -586.769937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.769937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.069580 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.000 local terms energy: -159.876381 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -594.323906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.323906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636051 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.000 local terms energy: -166.034822 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -576.144326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.144326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746222 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.009 local terms energy: -152.959057 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -575.990821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459095 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.000 local terms energy: -151.443393 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -566.917719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.917719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.736685 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.001 local terms energy: -143.092351 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -564.456831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.456831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657732 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.013 local terms energy: -148.069712 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -527.255344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.255344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.043788 (E_RNA) where: Base-Base interactions energy: -386.796 where: short stacking energy: -147.015 Base-Backbone interact. energy: 0.760 local terms energy: -142.008197 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -496.449810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.449810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.378106 (E_RNA) where: Base-Base interactions energy: -367.102 where: short stacking energy: -132.165 Base-Backbone interact. energy: -0.199 local terms energy: -131.077789 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -500.025747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.025747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.951475 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.799 local terms energy: -125.205933 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -479.878176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.878176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.768478 (E_RNA) where: Base-Base interactions energy: -355.046 where: short stacking energy: -137.790 Base-Backbone interact. energy: 1.087 local terms energy: -128.809266 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -592.424566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.585252 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.001 local terms energy: -162.464691 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -586.731761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.913427 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.002 local terms energy: -156.426906 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -588.132119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489583 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.005 local terms energy: -157.170852 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -580.780070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.873040 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.001 local terms energy: -155.064478 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -568.598056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.598056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696827 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.022 local terms energy: -151.164456 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -562.355827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.580044 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.037 local terms energy: -150.766995 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -524.166590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.166590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.554613 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.934 local terms energy: -123.465647 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -520.253522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.253522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.268396 (E_RNA) where: Base-Base interactions energy: -382.151 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.842 local terms energy: -138.274953 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -477.093400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.093400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.665798 (E_RNA) where: Base-Base interactions energy: -350.550 where: short stacking energy: -130.615 Base-Backbone interact. energy: -0.054 local terms energy: -130.062466 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -463.335154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.335154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.062371 (E_RNA) where: Base-Base interactions energy: -351.289 where: short stacking energy: -129.266 Base-Backbone interact. energy: 2.257 local terms energy: -116.030585 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -594.371003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.462900 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.041 local terms energy: -164.164139 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -587.790287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.790287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.016155 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.009 local terms energy: -162.428378 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -580.631518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.631518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060078 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.001 local terms energy: -156.526207 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -582.257286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.257286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523988 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.001 local terms energy: -162.505842 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -564.978503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.106829 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.054 local terms energy: -150.411749 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -563.147811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.147811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.446164 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.005 local terms energy: -157.352681 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -520.507677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.507677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.094655 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.589 local terms energy: -137.877067 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -507.578760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.578760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.588362 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -137.135 Base-Backbone interact. energy: 0.623 local terms energy: -129.621474 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -512.821094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.821094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.052091 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -133.938 Base-Backbone interact. energy: 2.006 local terms energy: -135.302227 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -477.349630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.349630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.651530 (E_RNA) where: Base-Base interactions energy: -351.598 where: short stacking energy: -130.527 Base-Backbone interact. energy: 0.375 local terms energy: -127.427685 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -601.695037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.695037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862569 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.000 local terms energy: -168.773757 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -590.038932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.038932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386998 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.003 local terms energy: -165.144311 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -587.622786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175986 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.123 local terms energy: -159.963052 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -578.761165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.761165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905184 (E_RNA) where: Base-Base interactions energy: -420.995 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.047 local terms energy: -157.862991 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -576.230536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702829 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.122 local terms energy: -159.453822 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -565.487021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801389 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.048 local terms energy: -149.869181 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -513.719515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.719515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.281607 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -143.945 Base-Backbone interact. energy: 0.980 local terms energy: -131.619678 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -508.927810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.927810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.318443 (E_RNA) where: Base-Base interactions energy: -377.532 where: short stacking energy: -140.396 Base-Backbone interact. energy: 7.040 local terms energy: -140.826537 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -499.923139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.923139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.064741 (E_RNA) where: Base-Base interactions energy: -365.237 where: short stacking energy: -132.676 Base-Backbone interact. energy: 2.640 local terms energy: -138.467593 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -477.876265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.876265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.865051 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.192 local terms energy: -113.129018 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 1.989 (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: 380 Temperature: 0.900000 Total energy: -602.973393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.973393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.092539 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.003 local terms energy: -162.646832 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -585.128022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.128022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.363219 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.002 local terms energy: -156.941133 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -576.461969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.334197 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -155.739623 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -581.779991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.779991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.131136 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.007 local terms energy: -158.648536 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -569.029394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.029394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354342 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.211 local terms energy: -153.017228 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -569.474741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.971000 (E_RNA) where: Base-Base interactions energy: -408.882 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.001 local terms energy: -161.087744 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -497.562587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.562587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.187412 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -141.626 Base-Backbone interact. energy: 2.116 local terms energy: -126.811683 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -511.557612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.557612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.422759 (E_RNA) where: Base-Base interactions energy: -389.373 where: short stacking energy: -145.022 Base-Backbone interact. energy: 1.008 local terms energy: -124.056813 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -478.658903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.658903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.896203 (E_RNA) where: Base-Base interactions energy: -359.499 where: short stacking energy: -127.874 Base-Backbone interact. energy: 1.353 local terms energy: -121.750936 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -497.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880544 (E_RNA) where: Base-Base interactions energy: -372.556 where: short stacking energy: -139.988 Base-Backbone interact. energy: 2.420 local terms energy: -127.744460 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -594.157362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.157362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.425560 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.001 local terms energy: -161.780263 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -583.118862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.118862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217981 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.011 local terms energy: -152.223257 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -580.652455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801133 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.005 local terms energy: -150.304375 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -586.572034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603883 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.002 local terms energy: -161.708197 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -562.753810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.753810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.329877 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.004 local terms energy: -148.475477 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -563.560077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.560077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771947 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.005 local terms energy: -152.098059 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -500.927766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.927766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.180711 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -143.355 Base-Backbone interact. energy: 3.082 local terms energy: -120.688002 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -487.423694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.423694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142227 (E_RNA) where: Base-Base interactions energy: -370.389 where: short stacking energy: -139.556 Base-Backbone interact. energy: 0.471 local terms energy: -119.223744 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -472.741862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.741862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.559268 (E_RNA) where: Base-Base interactions energy: -346.350 where: short stacking energy: -122.388 Base-Backbone interact. energy: 1.541 local terms energy: -128.750838 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -508.366391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.366391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.700044 (E_RNA) where: Base-Base interactions energy: -384.596 where: short stacking energy: -142.536 Base-Backbone interact. energy: 6.037 local terms energy: -131.177365 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -594.502459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725663 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.289 local terms energy: -161.221083 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -581.358095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468335 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.155 local terms energy: -152.453331 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -582.339368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498244 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.042 local terms energy: -157.321444 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -576.361059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497812 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.010 local terms energy: -154.859662 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -565.314431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793507 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.005 local terms energy: -151.155923 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -567.391573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959633 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.044 local terms energy: -160.921955 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -518.160238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.160238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.298655 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -138.709 Base-Backbone interact. energy: 2.478 local terms energy: -143.035190 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -498.718498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.718498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.323598 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -135.561 Base-Backbone interact. energy: 3.859 local terms energy: -129.912780 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -504.916905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.683754 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -139.404 Base-Backbone interact. energy: -1.519 local terms energy: -121.191714 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -467.224568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.224568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.538332 (E_RNA) where: Base-Base interactions energy: -345.732 where: short stacking energy: -129.604 Base-Backbone interact. energy: 1.225 local terms energy: -126.031647 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -594.260644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823393 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.000 local terms energy: -164.027244 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -575.049825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330174 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.098 local terms energy: -153.715978 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -592.058901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656944 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.000 local terms energy: -158.640488 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -573.837725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.837725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917533 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -155.287 Base-Backbone interact. energy: 0.460 local terms energy: -155.226645 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -562.842953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264164 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.015 local terms energy: -152.530352 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -563.303204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.303204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.512330 (E_RNA) where: Base-Base interactions energy: -411.417 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.048 local terms energy: -152.047927 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -506.393065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.393065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.069514 (E_RNA) where: Base-Base interactions energy: -373.130 where: short stacking energy: -137.092 Base-Backbone interact. energy: 1.404 local terms energy: -137.343122 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -527.249941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.249941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.765108 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -153.582 Base-Backbone interact. energy: 0.374 local terms energy: -139.460839 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -473.083574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.083574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.113470 (E_RNA) where: Base-Base interactions energy: -355.820 where: short stacking energy: -137.356 Base-Backbone interact. energy: -1.034 local terms energy: -118.259901 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 2.030 (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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -484.896397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.896397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.297127 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -137.741 Base-Backbone interact. energy: 2.164 local terms energy: -119.823607 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -591.644817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.644817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921818 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.006 local terms energy: -164.894985 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -587.850873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.850873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017069 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.000 local terms energy: -159.732437 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -589.692308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199589 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.788 local terms energy: -171.656247 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -568.026443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.026443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.556790 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.002 local terms energy: -150.288122 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -568.950512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.950512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.378485 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.006 local terms energy: -149.229251 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -552.963321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.963321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132415 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.160 local terms energy: -137.938409 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -516.977121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.977121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.351722 (E_RNA) where: Base-Base interactions energy: -391.117 where: short stacking energy: -148.481 Base-Backbone interact. energy: 2.125 local terms energy: -128.359995 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -499.229743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.229743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.063638 (E_RNA) where: Base-Base interactions energy: -365.350 where: short stacking energy: -136.930 Base-Backbone interact. energy: 1.195 local terms energy: -136.908592 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -499.145229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034638 (E_RNA) where: Base-Base interactions energy: -362.704 where: short stacking energy: -137.926 Base-Backbone interact. energy: 0.685 local terms energy: -138.015164 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -461.864393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.864393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.265609 (E_RNA) where: Base-Base interactions energy: -337.970 where: short stacking energy: -128.162 Base-Backbone interact. energy: -0.508 local terms energy: -127.787337 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -585.654804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.899903 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.290 local terms energy: -152.625180 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -591.868343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.282100 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.291 local terms energy: -167.186758 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -586.711856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.711856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224917 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.531 local terms energy: -165.920984 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -570.620823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.987827 (E_RNA) where: Base-Base interactions energy: -412.932 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.001 local terms energy: -158.054720 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -555.821758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.821758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385015 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.007 local terms energy: -148.335393 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 1.563 (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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -563.059680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.059680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603018 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.004 local terms energy: -154.560452 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -527.712484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.712484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.437000 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.106 local terms energy: -137.032604 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -501.414045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.414045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.231329 (E_RNA) where: Base-Base interactions energy: -366.890 where: short stacking energy: -140.118 Base-Backbone interact. energy: 1.282 local terms energy: -140.623733 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -499.190120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.190120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.564462 (E_RNA) where: Base-Base interactions energy: -370.104 where: short stacking energy: -139.404 Base-Backbone interact. energy: 1.380 local terms energy: -131.840865 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -462.877719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.877719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.897053 (E_RNA) where: Base-Base interactions energy: -341.815 where: short stacking energy: -124.004 Base-Backbone interact. energy: -1.102 local terms energy: -120.980326 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -593.363213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.613463 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -162.322 Base-Backbone interact. energy: 0.343 local terms energy: -166.077418 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -581.400674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.400674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645842 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.004 local terms energy: -165.130775 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -568.127994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727176 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.012 local terms energy: -147.813541 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -563.284007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.284007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417132 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.216 local terms energy: -145.189293 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -567.756960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.756960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953017 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.007 local terms energy: -162.949370 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -553.755740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.755740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.421201 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.002 local terms energy: -147.931211 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -503.927861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.927861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.365162 (E_RNA) where: Base-Base interactions energy: -367.372 where: short stacking energy: -138.933 Base-Backbone interact. energy: 2.191 local terms energy: -141.184518 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -519.084345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.084345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.117205 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -140.151 Base-Backbone interact. energy: 0.346 local terms energy: -133.265069 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -497.660460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.660460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.110874 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -140.642 Base-Backbone interact. energy: 0.914 local terms energy: -122.523667 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 2.450 (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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -445.043860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.043860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.744707 (E_RNA) where: Base-Base interactions energy: -328.067 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.546 local terms energy: -118.136935 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -593.357132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.004096 (E_RNA) where: Base-Base interactions energy: -433.208 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.005 local terms energy: -160.791131 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -587.794712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827804 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.001 local terms energy: -162.074590 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -570.956763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519456 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.001 local terms energy: -155.764309 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -583.040132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.322536 (E_RNA) where: Base-Base interactions energy: -432.130 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.238 local terms energy: -150.954369 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -567.917031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.917031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.228271 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.008 local terms energy: -153.332424 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -561.595162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.595162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.925267 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.004 local terms energy: -147.840905 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -506.081437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.081437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.689325 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -139.333 Base-Backbone interact. energy: 7.135 local terms energy: -142.625453 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -492.744650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.744650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.363903 (E_RNA) where: Base-Base interactions energy: -360.454 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.316 local terms energy: -133.593840 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -510.802214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.802214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.416625 (E_RNA) where: Base-Base interactions energy: -374.613 where: short stacking energy: -148.174 Base-Backbone interact. energy: 2.441 local terms energy: -140.244619 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -453.628745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.628745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.374453 (E_RNA) where: Base-Base interactions energy: -335.902 where: short stacking energy: -124.497 Base-Backbone interact. energy: -0.763 local terms energy: -120.709691 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 3.746 (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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -596.045753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.045753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.229840 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -164.717 Base-Backbone interact. energy: 0.367 local terms energy: -161.452384 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -592.306679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.541224 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.004 local terms energy: -167.312445 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -580.386688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.685772 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.280 local terms energy: -158.537766 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -569.495068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.495068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945747 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.001 local terms energy: -152.557747 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -570.598417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.093094 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.001 local terms energy: -150.816685 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -561.821738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.821738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.089689 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.886 local terms energy: -157.230341 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -508.215804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.215804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.977921 (E_RNA) where: Base-Base interactions energy: -362.482 where: short stacking energy: -133.499 Base-Backbone interact. energy: 1.985 local terms energy: -151.481538 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -499.478414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.478414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.935164 (E_RNA) where: Base-Base interactions energy: -374.584 where: short stacking energy: -134.972 Base-Backbone interact. energy: 1.315 local terms energy: -126.665902 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -520.920181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.920181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.576858 (E_RNA) where: Base-Base interactions energy: -394.329 where: short stacking energy: -145.091 Base-Backbone interact. energy: 2.686 local terms energy: -130.870823 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -448.157146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.157146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.442566 (E_RNA) where: Base-Base interactions energy: -329.846 where: short stacking energy: -123.395 Base-Backbone interact. energy: -0.741 local terms energy: -119.683378 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -594.462057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.462057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606819 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.000 local terms energy: -163.998971 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -588.209196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353754 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -158.578294 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -583.541562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023295 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.001 local terms energy: -157.646399 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -572.548319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.548319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.314439 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.002 local terms energy: -164.145189 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -556.835779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.536515 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.004 local terms energy: -146.369670 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -556.703732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.703732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.064024 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.298 local terms energy: -152.816091 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -505.232636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.232636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939290 (E_RNA) where: Base-Base interactions energy: -376.728 where: short stacking energy: -136.086 Base-Backbone interact. energy: -0.080 local terms energy: -130.131242 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -526.016700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.410595 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -145.340 Base-Backbone interact. energy: 1.969 local terms energy: -137.193600 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -480.020686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.020686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.223768 (E_RNA) where: Base-Base interactions energy: -353.299 where: short stacking energy: -130.640 Base-Backbone interact. energy: 1.087 local terms energy: -131.011744 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -448.970590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.970590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.906547 (E_RNA) where: Base-Base interactions energy: -343.477 where: short stacking energy: -119.833 Base-Backbone interact. energy: 2.762 local terms energy: -110.191523 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -600.952628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.952628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172828 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.122 local terms energy: -164.145605 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -579.763659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.763659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.169452 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.042 local terms energy: -156.757603 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -573.996277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.332544 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.006 local terms energy: -159.759645 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -579.935933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234429 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.001 local terms energy: -165.302586 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -569.527007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.527007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.684329 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.002 local terms energy: -147.861384 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -554.550201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.550201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962725 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.031 local terms energy: -156.400910 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -516.256962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.256962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.888780 (E_RNA) where: Base-Base interactions energy: -384.546 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.711 local terms energy: -132.631003 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -497.228130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.228130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.130944 (E_RNA) where: Base-Base interactions energy: -376.114 where: short stacking energy: -139.177 Base-Backbone interact. energy: 1.645 local terms energy: -123.662557 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -479.741952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.741952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.335538 (E_RNA) where: Base-Base interactions energy: -358.095 where: short stacking energy: -128.386 Base-Backbone interact. energy: -0.313 local terms energy: -122.927228 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -452.079912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.079912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.471319 (E_RNA) where: Base-Base interactions energy: -331.556 where: short stacking energy: -120.261 Base-Backbone interact. energy: 0.456 local terms energy: -127.371448 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 6.391 (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: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -593.705991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.705991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900577 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.004 local terms energy: -167.248892 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -579.103006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506194 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.000 local terms energy: -166.784772 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -577.699997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.699997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.879194 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.008 local terms energy: -156.962576 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -580.457986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.457986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.999643 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.004 local terms energy: -166.357082 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -569.293473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.564640 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.006 local terms energy: -150.122557 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -555.663833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.663833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123925 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.007 local terms energy: -153.920262 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -508.590341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.590341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.339295 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.969 local terms energy: -127.117055 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -493.118183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.118183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.465553 (E_RNA) where: Base-Base interactions energy: -374.337 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.481 local terms energy: -119.647227 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -485.050149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.050149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.942507 (E_RNA) where: Base-Base interactions energy: -369.938 where: short stacking energy: -136.786 Base-Backbone interact. energy: 1.046 local terms energy: -117.050605 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -441.584826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.584826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.352287 (E_RNA) where: Base-Base interactions energy: -324.432 where: short stacking energy: -119.262 Base-Backbone interact. energy: 0.167 local terms energy: -122.087001 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -593.689504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.689504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.022613 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.031 local terms energy: -161.695877 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -591.902614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140558 (E_RNA) where: Base-Base interactions energy: -424.197 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.007 local terms energy: -168.212395 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -592.722236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.722236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900161 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.002 local terms energy: -163.041847 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -572.381639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.628551 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.000 local terms energy: -147.806574 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -562.860213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579168 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.013 local terms energy: -148.429386 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -551.868611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.868611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.892029 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.158 local terms energy: -159.150952 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -519.021403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.021403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.452302 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.204 local terms energy: -139.040796 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -507.814221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.529304 (E_RNA) where: Base-Base interactions energy: -379.891 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.017 local terms energy: -129.620386 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -468.416360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.416360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.689865 (E_RNA) where: Base-Base interactions energy: -351.998 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.314 local terms energy: -118.065713 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -483.391142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.391142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.136831 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -132.607 Base-Backbone interact. energy: 0.134 local terms energy: -115.948533 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -600.226315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.226315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.531956 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.278 local terms energy: -164.755076 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -588.682112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877428 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.001 local terms energy: -166.678474 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -577.427704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.653910 (E_RNA) where: Base-Base interactions energy: -424.565 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.519 local terms energy: -153.427190 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -579.363695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.363695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645767 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.001 local terms energy: -153.515533 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -576.180121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483371 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.001 local terms energy: -152.378295 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -542.347885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399844 (E_RNA) where: Base-Base interactions energy: -396.407 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.294 local terms energy: -145.698494 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -532.890485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.890485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.222891 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -143.863 Base-Backbone interact. energy: 2.862 local terms energy: -145.283824 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -469.120301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.120301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.465101 (E_RNA) where: Base-Base interactions energy: -360.189 where: short stacking energy: -129.971 Base-Backbone interact. energy: 0.645 local terms energy: -114.920864 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -510.269379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.269379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.268056 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -138.632 Base-Backbone interact. energy: -1.735 local terms energy: -129.694686 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -457.003004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.003004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.076884 (E_RNA) where: Base-Base interactions energy: -352.448 where: short stacking energy: -122.195 Base-Backbone interact. energy: 0.564 local terms energy: -107.192652 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.759478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.759478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937946 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.000 local terms energy: -168.982105 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -593.323818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.637501 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.001 local terms energy: -161.282573 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -583.793951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.793951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980417 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.005 local terms energy: -157.760161 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -574.127687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.404309 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.002 local terms energy: -151.343401 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -569.404209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.404209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.828611 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -159.436 Base-Backbone interact. energy: 0.822 local terms energy: -163.209461 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -560.987279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.987279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226156 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.004 local terms energy: -142.389700 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -513.621566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.621566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.680903 (E_RNA) where: Base-Base interactions energy: -374.731 where: short stacking energy: -140.582 Base-Backbone interact. energy: -0.657 local terms energy: -140.293652 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 2.059 (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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -480.409312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.409312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.770768 (E_RNA) where: Base-Base interactions energy: -361.140 where: short stacking energy: -130.399 Base-Backbone interact. energy: 1.692 local terms energy: -122.323291 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -513.672244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.672244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326160 (E_RNA) where: Base-Base interactions energy: -380.923 where: short stacking energy: -144.205 Base-Backbone interact. energy: -1.107 local terms energy: -134.296968 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 2.654 (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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -467.181030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.181030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.383965 (E_RNA) where: Base-Base interactions energy: -344.232 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.177 local terms energy: -124.974894 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -596.837433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.837433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119659 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.001 local terms energy: -159.159349 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -592.631678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.825357 (E_RNA) where: Base-Base interactions energy: -427.932 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.709 local terms energy: -164.184397 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -581.945547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.945547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274038 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.001 local terms energy: -159.899901 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -569.979170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.188104 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.210 local terms energy: -149.455834 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -569.408528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.699230 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.001 local terms energy: -158.802913 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -556.823049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.823049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.357392 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.075 local terms energy: -140.642204 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -520.574966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.574966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.852500 (E_RNA) where: Base-Base interactions energy: -383.462 where: short stacking energy: -141.932 Base-Backbone interact. energy: 0.549 local terms energy: -139.939244 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -502.550019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.550019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.783261 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -138.952 Base-Backbone interact. energy: 1.633 local terms energy: -118.984740 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -474.170218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.170218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.158400 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -130.569 Base-Backbone interact. energy: -1.346 local terms energy: -104.156159 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -462.421310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.421310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.003289 (E_RNA) where: Base-Base interactions energy: -344.467 where: short stacking energy: -130.547 Base-Backbone interact. energy: 2.056 local terms energy: -124.591799 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -594.476715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.868223 (E_RNA) where: Base-Base interactions energy: -439.777 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.001 local terms energy: -156.556187 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -590.342939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.342939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.899367 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.003 local terms energy: -167.334637 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -578.956131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170086 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.642 local terms energy: -160.946568 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -574.786163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.786163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.045187 (E_RNA) where: Base-Base interactions energy: -415.806 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.003 local terms energy: -159.235645 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -564.699142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.699142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.987423 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.026 local terms energy: -153.652382 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -561.124705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.566016 (E_RNA) where: Base-Base interactions energy: -416.268 where: short stacking energy: -155.406 Base-Backbone interact. energy: 1.726 local terms energy: -147.167310 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -509.280605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.280605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.721396 (E_RNA) where: Base-Base interactions energy: -372.061 where: short stacking energy: -137.078 Base-Backbone interact. energy: -0.718 local terms energy: -139.942278 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 3.441 (S_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: 396 Temperature: 1.250000 Total energy: -512.994785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.994785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.601716 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -135.363 Base-Backbone interact. energy: 0.259 local terms energy: -137.151192 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -479.184111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.184111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.703375 (E_RNA) where: Base-Base interactions energy: -362.389 where: short stacking energy: -127.370 Base-Backbone interact. energy: -0.455 local terms energy: -118.295074 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -441.559210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.559210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.813143 (E_RNA) where: Base-Base interactions energy: -325.153 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.179 local terms energy: -121.480941 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -586.387311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.387311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631638 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.042 local terms energy: -161.633837 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -584.415914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550420 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.002 local terms energy: -164.949401 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -579.076414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.076414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369258 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.013 local terms energy: -157.325560 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -580.852221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968654 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.000 local terms energy: -149.473480 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -560.416061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.416061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.550716 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.226 local terms energy: -146.535098 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -561.351607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.351607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729453 (E_RNA) where: Base-Base interactions energy: -407.531 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.502 local terms energy: -153.881791 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -518.226102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.226102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.551298 (E_RNA) where: Base-Base interactions energy: -390.101 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.221 local terms energy: -128.228623 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -513.906719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.906719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.387416 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -146.527 Base-Backbone interact. energy: 1.435 local terms energy: -139.829881 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -460.789398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.789398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.148600 (E_RNA) where: Base-Base interactions energy: -351.650 where: short stacking energy: -124.621 Base-Backbone interact. energy: -0.353 local terms energy: -110.145104 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -457.141462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.141462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.894758 (E_RNA) where: Base-Base interactions energy: -344.380 where: short stacking energy: -126.137 Base-Backbone interact. energy: 0.886 local terms energy: -120.401235 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 6.753 (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: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -590.415554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.415554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.894904 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.002 local terms energy: -167.546646 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -602.410828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.939045 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.042 local terms energy: -167.480030 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -586.506570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.506570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151955 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.000 local terms energy: -166.131084 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -573.578638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.009104 (E_RNA) where: Base-Base interactions energy: -406.695 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.694 local terms energy: -166.619726 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -566.725150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909573 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.042 local terms energy: -147.015944 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -561.758864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.758864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.870907 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.001 local terms energy: -147.024590 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -523.598054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.598054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.399886 (E_RNA) where: Base-Base interactions energy: -385.756 where: short stacking energy: -141.149 Base-Backbone interact. energy: 1.800 local terms energy: -140.444462 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -514.573128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.573128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.514424 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.129 local terms energy: -143.736925 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 1.941 (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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -452.581955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.581955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.888560 (E_RNA) where: Base-Base interactions energy: -338.636 where: short stacking energy: -124.809 Base-Backbone interact. energy: 2.315 local terms energy: -117.567751 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -461.737956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.737956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.535354 (E_RNA) where: Base-Base interactions energy: -362.135 where: short stacking energy: -133.873 Base-Backbone interact. energy: 0.331 local terms energy: -100.731443 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -592.300504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.495609 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.001 local terms energy: -165.226175 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -590.985763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.985763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201022 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.000 local terms energy: -156.423119 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -586.620000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.620000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912157 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.001 local terms energy: -162.272574 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -570.891102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.891102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.253148 (E_RNA) where: Base-Base interactions energy: -411.791 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.046 local terms energy: -160.327115 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -563.455206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699084 (E_RNA) where: Base-Base interactions energy: -414.347 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.283 local terms energy: -149.069011 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -555.999647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.999647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096953 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.001 local terms energy: -143.963659 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -530.916446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.916446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.074200 (E_RNA) where: Base-Base interactions energy: -398.327 where: short stacking energy: -148.185 Base-Backbone interact. energy: 4.319 local terms energy: -137.065983 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -522.198969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.198969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.609959 (E_RNA) where: Base-Base interactions energy: -387.468 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.612 local terms energy: -139.441001 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -451.506140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.506140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.943219 (E_RNA) where: Base-Base interactions energy: -344.539 where: short stacking energy: -123.425 Base-Backbone interact. energy: 5.283 local terms energy: -114.687271 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -463.607614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.607614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.088528 (E_RNA) where: Base-Base interactions energy: -351.921 where: short stacking energy: -126.153 Base-Backbone interact. energy: -0.161 local terms energy: -113.006339 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -591.572588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852469 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.002 local terms energy: -157.780698 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -589.895698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315280 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.213 local terms energy: -157.544445 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -583.381413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919932 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.006 local terms energy: -154.831629 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -576.156899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.156899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462231 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.002 local terms energy: -149.244520 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -567.618723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.618723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822758 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.006 local terms energy: -153.717952 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -560.771659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.032594 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.445 local terms energy: -156.250775 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -521.191803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.191803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.813912 (E_RNA) where: Base-Base interactions energy: -383.112 where: short stacking energy: -139.062 Base-Backbone interact. energy: -1.146 local terms energy: -137.556656 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -496.894688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.894688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709351 (E_RNA) where: Base-Base interactions energy: -374.541 where: short stacking energy: -142.666 Base-Backbone interact. energy: 5.532 local terms energy: -130.808510 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -474.367983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.367983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.054894 (E_RNA) where: Base-Base interactions energy: -364.695 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.741 local terms energy: -110.618743 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -447.518462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.518462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.328724 (E_RNA) where: Base-Base interactions energy: -336.142 where: short stacking energy: -113.603 Base-Backbone interact. energy: 2.193 local terms energy: -116.379220 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -604.189594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466472 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.643 local terms energy: -170.096798 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -588.341139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.591895 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.006 local terms energy: -164.941149 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -575.136607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395164 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.002 local terms energy: -160.671380 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -572.497212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.497212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168929 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.006 local terms energy: -153.280561 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -568.043196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552970 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.486 local terms energy: -156.383136 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -562.411259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167846 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.292 local terms energy: -148.846082 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -512.064931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.064931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532499 (E_RNA) where: Base-Base interactions energy: -380.570 where: short stacking energy: -138.539 Base-Backbone interact. energy: -1.783 local terms energy: -130.179031 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -488.563754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.563754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.596456 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -136.717 Base-Backbone interact. energy: 2.495 local terms energy: -121.552997 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -470.051872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.051872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.283335 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -126.244 Base-Backbone interact. energy: 1.180 local terms energy: -114.925565 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -409.061136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.061136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.534082 (E_RNA) where: Base-Base interactions energy: -309.247 where: short stacking energy: -113.151 Base-Backbone interact. energy: 5.012 local terms energy: -110.298666 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -596.036470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.036470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.290700 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.240 local terms energy: -165.390251 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -600.607516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.765332 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.075 local terms energy: -168.119310 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.158 (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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -574.170740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370782 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.005 local terms energy: -161.197110 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -569.065873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.065873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272949 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.001 local terms energy: -143.122609 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -563.737124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.042934 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.285 local terms energy: -152.643385 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -569.214573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.214573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638738 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.001 local terms energy: -149.775310 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -523.894955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.894955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.111515 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -142.363 Base-Backbone interact. energy: 0.529 local terms energy: -135.266234 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -501.169987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.169987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.707006 (E_RNA) where: Base-Base interactions energy: -370.572 where: short stacking energy: -133.516 Base-Backbone interact. energy: -0.516 local terms energy: -130.619722 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -498.848736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.848736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.435718 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -138.219 Base-Backbone interact. energy: 3.538 local terms energy: -128.170656 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -424.128347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.128347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.214285 (E_RNA) where: Base-Base interactions energy: -317.020 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.235 local terms energy: -110.959092 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -588.347642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464052 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.001 local terms energy: -156.610054 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -582.516850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.516850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930327 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -163.172411 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -577.185721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.185721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.457622 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.042 local terms energy: -160.003028 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -576.135892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.135892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.448083 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.001 local terms energy: -161.462929 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -576.236354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.654647 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.004 local terms energy: -156.151870 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -562.513330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782302 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.281 local terms energy: -151.301101 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -516.564209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.564209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.226872 (E_RNA) where: Base-Base interactions energy: -385.728 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.229 local terms energy: -131.270530 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -510.744088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.744088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.446447 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.683 local terms energy: -128.972467 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -489.986027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.986027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.342374 (E_RNA) where: Base-Base interactions energy: -370.189 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.839 local terms energy: -121.128009 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -400.812656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.812656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.791771 (E_RNA) where: Base-Base interactions energy: -291.631 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.548 local terms energy: -117.612365 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -594.294508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.294508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.398993 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.002 local terms energy: -164.734762 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -583.671106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230877 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.239 local terms energy: -168.026606 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -585.995005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445828 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.280 local terms energy: -154.514478 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -578.028220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185775 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.002 local terms energy: -152.840757 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -574.189438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.189438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.540243 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.001 local terms energy: -161.544490 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -558.038966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.038966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713378 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.077 local terms energy: -141.982540 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -506.357109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.357109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.876241 (E_RNA) where: Base-Base interactions energy: -379.887 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.173 local terms energy: -126.815867 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -526.091504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.091504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.477397 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -158.061 Base-Backbone interact. energy: 5.239 local terms energy: -128.654234 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -497.666564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.666564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.320888 (E_RNA) where: Base-Base interactions energy: -371.018 where: short stacking energy: -139.042 Base-Backbone interact. energy: 4.633 local terms energy: -133.055895 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -408.647147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.647147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.910562 (E_RNA) where: Base-Base interactions energy: -305.870 where: short stacking energy: -106.783 Base-Backbone interact. energy: 1.082 local terms energy: -108.122331 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -590.834534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174717 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.016 local terms energy: -164.401097 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -581.815981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.815981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931154 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.371 local terms energy: -159.833930 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -581.502472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.502472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581231 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.005 local terms energy: -155.540154 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -569.372997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715250 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.001 local terms energy: -152.163054 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -573.832448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.832448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073288 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -160.867 Base-Backbone interact. energy: 0.297 local terms energy: -152.979007 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -530.644244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.644244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.029535 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -139.936 Base-Backbone interact. energy: -0.642 local terms energy: -137.349023 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -552.567496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.567496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147870 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.091 local terms energy: -158.545377 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -497.310321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.310321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.042066 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -138.419 Base-Backbone interact. energy: 0.036 local terms energy: -132.052212 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -511.882970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.964529 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -139.166 Base-Backbone interact. energy: 2.104 local terms energy: -137.332298 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -418.864151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.864151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.939079 (E_RNA) where: Base-Base interactions energy: -320.647 where: short stacking energy: -112.720 Base-Backbone interact. energy: 0.847 local terms energy: -106.139005 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 7.075 (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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -595.178612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.178612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.671930 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.001 local terms energy: -163.575288 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -587.363630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441567 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.577 local terms energy: -148.918196 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -582.187388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.659081 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.122 local terms energy: -154.356171 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -574.383476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.383476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117045 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.003 local terms energy: -166.255814 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -569.526830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.526830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.056037 (E_RNA) where: Base-Base interactions energy: -412.472 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.045 local terms energy: -157.538654 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -525.148711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.148711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.699401 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -147.191 Base-Backbone interact. energy: 1.130 local terms energy: -129.118976 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -543.236649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.236649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.572367 (E_RNA) where: Base-Base interactions energy: -401.578 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.019 local terms energy: -141.975921 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -516.418445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.418445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.211428 (E_RNA) where: Base-Base interactions energy: -381.231 where: short stacking energy: -147.178 Base-Backbone interact. energy: 1.562 local terms energy: -138.541845 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 1.793 (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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -515.422435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.422435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.074091 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.080 local terms energy: -119.523778 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -8.456 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -412.606497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.606497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.865845 (E_RNA) where: Base-Base interactions energy: -303.524 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.599 local terms energy: -111.743197 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -594.065958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.065958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.220883 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -166.662 Base-Backbone interact. energy: 0.563 local terms energy: -160.237056 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -592.384768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.828899 (E_RNA) where: Base-Base interactions energy: -427.610 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.158 local terms energy: -165.060297 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -584.033895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.033895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.758800 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.001 local terms energy: -165.851118 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -578.974846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.974846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358418 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.279 local terms energy: -157.553472 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -563.874536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.874536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136505 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.028 local terms energy: -151.100767 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -544.707749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.707749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.127840 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.730 local terms energy: -134.573585 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -532.064629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.064629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.482312 (E_RNA) where: Base-Base interactions energy: -391.430 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.796 local terms energy: -140.256317 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -506.853758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.853758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.282095 (E_RNA) where: Base-Base interactions energy: -378.607 where: short stacking energy: -133.352 Base-Backbone interact. energy: 0.122 local terms energy: -128.797006 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -517.312238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.312238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.500936 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -140.134 Base-Backbone interact. energy: 0.331 local terms energy: -136.379455 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -421.646110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.646110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.613638 (E_RNA) where: Base-Base interactions energy: -324.492 where: short stacking energy: -118.221 Base-Backbone interact. energy: 2.754 local terms energy: -103.875235 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 3.968 (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: 408 Temperature: 0.900000 Total energy: -591.535174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581981 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.122 local terms energy: -162.356844 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -590.150669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314220 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.044 local terms energy: -160.039507 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -576.157182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387077 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.002 local terms energy: -151.190598 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -575.730970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.730970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032251 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.010 local terms energy: -154.692886 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -567.335060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.335060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.673607 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -161.711 Base-Backbone interact. energy: 0.146 local terms energy: -144.403914 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -556.002305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.002305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.205942 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -151.767 Base-Backbone interact. energy: 0.331 local terms energy: -152.298692 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -525.871986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.871986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.876594 (E_RNA) where: Base-Base interactions energy: -382.372 where: short stacking energy: -142.343 Base-Backbone interact. energy: -1.138 local terms energy: -146.366245 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -514.261417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.261417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.891486 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -141.595 Base-Backbone interact. energy: 1.452 local terms energy: -132.911823 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -504.545887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.545887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.979295 (E_RNA) where: Base-Base interactions energy: -392.748 where: short stacking energy: -145.043 Base-Backbone interact. energy: 3.183 local terms energy: -115.414459 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -425.183070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.183070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.184624 (E_RNA) where: Base-Base interactions energy: -314.175 where: short stacking energy: -117.529 Base-Backbone interact. energy: 1.219 local terms energy: -116.228400 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 4.002 (S_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: 409 Temperature: 0.900000 Total energy: -590.040797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735451 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.004 local terms energy: -166.125794 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -590.433861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720403 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.292 local terms energy: -162.681164 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -588.220502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462092 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.001 local terms energy: -159.598100 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -573.865076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364121 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.001 local terms energy: -156.911527 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -555.034223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.034223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.445284 (E_RNA) where: Base-Base interactions energy: -402.568 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.001 local terms energy: -152.876585 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -559.360432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798055 (E_RNA) where: Base-Base interactions energy: -412.115 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.089 local terms energy: -147.594510 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -536.815420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.815420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577925 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -151.851 Base-Backbone interact. energy: -1.060 local terms energy: -140.115114 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -502.044068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.044068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.733775 (E_RNA) where: Base-Base interactions energy: -363.804 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.655 local terms energy: -138.274132 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -505.869055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.869055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.565658 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -139.193 Base-Backbone interact. energy: -0.419 local terms energy: -133.068964 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -419.595305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.595305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.805181 (E_RNA) where: Base-Base interactions energy: -313.689 where: short stacking energy: -113.979 Base-Backbone interact. energy: 2.041 local terms energy: -113.258898 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -590.567400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.000677 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.038 local terms energy: -164.348425 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -585.616668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.754344 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.001 local terms energy: -156.383510 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -583.893425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.893425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498052 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.491 local terms energy: -155.060081 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -587.263928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.263928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759026 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.010 local terms energy: -159.307852 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -558.626996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.626996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.268496 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.179 local terms energy: -148.456623 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -552.842600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.121738 (E_RNA) where: Base-Base interactions energy: -419.993 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.001 local terms energy: -136.226153 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -530.130786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.317884 (E_RNA) where: Base-Base interactions energy: -392.434 where: short stacking energy: -149.992 Base-Backbone interact. energy: -1.144 local terms energy: -137.739801 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -532.684285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.684285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.011012 (E_RNA) where: Base-Base interactions energy: -389.618 where: short stacking energy: -146.993 Base-Backbone interact. energy: 2.154 local terms energy: -146.546729 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -500.908980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.908980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.725549 (E_RNA) where: Base-Base interactions energy: -369.918 where: short stacking energy: -133.578 Base-Backbone interact. energy: 0.223 local terms energy: -132.030807 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -371.121638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.121638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.057001 (E_RNA) where: Base-Base interactions energy: -271.995 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.531 local terms energy: -107.530537 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -597.910042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.910042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169448 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.003 local terms energy: -165.273489 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -594.938292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.938292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050677 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.001 local terms energy: -160.981738 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -573.655702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.655702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002122 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.004 local terms energy: -156.642878 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -575.076486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.076486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.232572 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.006 local terms energy: -151.128320 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -561.411177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.411177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.778277 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.001 local terms energy: -148.356107 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -526.570406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.570406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.010591 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.264 local terms energy: -132.346363 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -528.935087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.935087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.319669 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.003 local terms energy: -141.302209 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -505.394462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.394462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.106165 (E_RNA) where: Base-Base interactions energy: -369.391 where: short stacking energy: -139.002 Base-Backbone interact. energy: 0.055 local terms energy: -138.868218 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -516.459671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.459671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.616607 (E_RNA) where: Base-Base interactions energy: -376.668 where: short stacking energy: -141.231 Base-Backbone interact. energy: 1.410 local terms energy: -142.358606 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -415.697084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.697084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.327983 (E_RNA) where: Base-Base interactions energy: -302.108 where: short stacking energy: -109.979 Base-Backbone interact. energy: 0.355 local terms energy: -119.289125 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -599.703498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.703498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898521 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.575 local terms energy: -168.181377 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -586.730979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.730979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048736 (E_RNA) where: Base-Base interactions energy: -429.600 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.003 local terms energy: -157.445448 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -572.813234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.813234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.858588 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.011 local terms energy: -151.226498 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -567.494776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.494776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535386 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.000 local terms energy: -157.757238 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -558.553899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.132039 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.003 local terms energy: -149.091941 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -532.584268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.818967 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -144.087 Base-Backbone interact. energy: 0.268 local terms energy: -140.215310 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -546.109433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.109433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.655377 (E_RNA) where: Base-Base interactions energy: -413.721 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.001 local terms energy: -133.789301 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -510.776469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.776469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.686702 (E_RNA) where: Base-Base interactions energy: -370.872 where: short stacking energy: -140.035 Base-Backbone interact. energy: 0.474 local terms energy: -141.288612 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -519.107942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.162482 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.804 local terms energy: -138.258554 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -380.314756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.314756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.417118 (E_RNA) where: Base-Base interactions energy: -294.961 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.756 local terms energy: -92.209626 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -591.513773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611954 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.122 local terms energy: -163.228839 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -583.479414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.479414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805309 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.021 local terms energy: -157.393846 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -590.145335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.145335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581158 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.043 local terms energy: -157.504664 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -565.850715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.850715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313746 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.216 local terms energy: -162.569276 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -573.185719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727135 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.000 local terms energy: -146.190822 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -544.495071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.495071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718347 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.042 local terms energy: -146.554062 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -512.784110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.784110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.157508 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -141.998 Base-Backbone interact. energy: -0.354 local terms energy: -125.448058 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -523.932297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.932297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.275625 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.473 local terms energy: -125.603344 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -483.681140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.681140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.131418 (E_RNA) where: Base-Base interactions energy: -361.087 where: short stacking energy: -144.150 Base-Backbone interact. energy: 1.146 local terms energy: -127.190552 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 3.450 (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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -382.492862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.492862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.547433 (E_RNA) where: Base-Base interactions energy: -296.336 where: short stacking energy: -107.866 Base-Backbone interact. energy: 4.179 local terms energy: -99.981633 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -590.221055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309902 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.001 local terms energy: -152.083296 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -585.960679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.276332 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.635 local terms energy: -162.670865 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -585.644343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203064 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.575 local terms energy: -163.698632 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -564.645183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421738 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.019 local terms energy: -155.509301 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -573.357518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529362 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.052 local terms energy: -155.635421 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -553.492670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646936 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.005 local terms energy: -137.574030 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -532.997710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.997710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.525419 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -144.790 Base-Backbone interact. energy: 0.101 local terms energy: -144.658274 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -510.026033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.026033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.975480 (E_RNA) where: Base-Base interactions energy: -367.328 where: short stacking energy: -138.775 Base-Backbone interact. energy: 1.856 local terms energy: -147.503381 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 2.949 (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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -490.728439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.728439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504451 (E_RNA) where: Base-Base interactions energy: -355.247 where: short stacking energy: -139.557 Base-Backbone interact. energy: -0.523 local terms energy: -138.520350 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -428.646680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.646680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.369166 (E_RNA) where: Base-Base interactions energy: -315.905 where: short stacking energy: -113.205 Base-Backbone interact. energy: -1.227 local terms energy: -113.786991 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -598.648977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.702616 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.001 local terms energy: -164.863271 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -592.268690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.268690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340194 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.241 local terms energy: -164.251688 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -597.763194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965732 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -165.627209 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -582.035720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513027 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.001 local terms energy: -161.489454 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -563.932081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.386840 (E_RNA) where: Base-Base interactions energy: -415.558 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.735 local terms energy: -149.389628 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -548.075178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.075178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.252602 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.002 local terms energy: -137.669544 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -520.465661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.465661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872541 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.433 local terms energy: -133.700171 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -523.057385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.057385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.602874 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -148.880 Base-Backbone interact. energy: -1.293 local terms energy: -139.951708 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -479.417416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.417416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.741225 (E_RNA) where: Base-Base interactions energy: -341.483 where: short stacking energy: -130.405 Base-Backbone interact. energy: -0.632 local terms energy: -139.627163 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 2.324 (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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -450.138123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.138123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.212257 (E_RNA) where: Base-Base interactions energy: -335.222 where: short stacking energy: -126.545 Base-Backbone interact. energy: 1.079 local terms energy: -120.325887 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -600.461402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.461402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762015 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.001 local terms energy: -170.322818 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -592.946405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.946405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.613324 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.002 local terms energy: -160.351646 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -581.333651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.333651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437588 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.211 local terms energy: -156.462891 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -572.434926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823772 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.002 local terms energy: -155.257133 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -566.120119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482010 (E_RNA) where: Base-Base interactions energy: -412.431 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.575 local terms energy: -153.476402 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -568.941059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752352 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.048 local terms energy: -150.372027 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -524.350755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.083025 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -142.683 Base-Backbone interact. energy: -0.152 local terms energy: -142.018840 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -528.380201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.380201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.651845 (E_RNA) where: Base-Base interactions energy: -403.977 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.647 local terms energy: -124.028066 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -472.981590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.981590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.741845 (E_RNA) where: Base-Base interactions energy: -359.933 where: short stacking energy: -131.852 Base-Backbone interact. energy: 0.065 local terms energy: -113.873937 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -423.202818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.202818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.047861 (E_RNA) where: Base-Base interactions energy: -310.964 where: short stacking energy: -124.386 Base-Backbone interact. energy: 1.725 local terms energy: -122.289125 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -600.104902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.314157 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.000 local terms energy: -160.967232 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -586.076408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.205063 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.001 local terms energy: -152.402128 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -584.491789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.638378 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.562 local terms energy: -152.169638 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -578.575262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896770 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.242 local terms energy: -153.272794 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -563.046723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.046723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.281903 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.003 local terms energy: -142.226032 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -557.118607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.118607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336010 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.003 local terms energy: -134.878495 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -534.866644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.866644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.980714 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -142.307 Base-Backbone interact. energy: -1.216 local terms energy: -136.544763 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -487.604836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.604836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535386 (E_RNA) where: Base-Base interactions energy: -357.353 where: short stacking energy: -133.568 Base-Backbone interact. energy: 2.824 local terms energy: -134.006169 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -515.561581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.561581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.321777 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.238 local terms energy: -135.348617 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -426.134418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.134418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.089189 (E_RNA) where: Base-Base interactions energy: -318.419 where: short stacking energy: -114.636 Base-Backbone interact. energy: 0.012 local terms energy: -111.856612 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 1.955 (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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -602.354821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.354821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516274 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.000 local terms energy: -165.564401 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -587.268513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500323 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.046 local terms energy: -163.973771 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -593.541220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.541220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837183 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.280 local terms energy: -168.245233 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -573.567138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.567138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783917 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.000 local terms energy: -154.291263 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -569.335984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749107 (E_RNA) where: Base-Base interactions energy: -411.932 where: short stacking energy: -155.064 Base-Backbone interact. energy: 0.630 local terms energy: -158.480646 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -552.785853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.785853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074075 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.280 local terms energy: -138.209212 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -516.066332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.066332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.741626 (E_RNA) where: Base-Base interactions energy: -375.413 where: short stacking energy: -143.172 Base-Backbone interact. energy: 2.984 local terms energy: -146.312255 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 2.675 (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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -488.191976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.191976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.966985 (E_RNA) where: Base-Base interactions energy: -345.810 where: short stacking energy: -121.880 Base-Backbone interact. energy: -1.773 local terms energy: -142.384045 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -515.505704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.505704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.608584 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -146.925 Base-Backbone interact. energy: 2.428 local terms energy: -126.512043 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -433.297679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.297679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.058042 (E_RNA) where: Base-Base interactions energy: -322.341 where: short stacking energy: -109.295 Base-Backbone interact. energy: 0.392 local terms energy: -116.970692 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -603.584482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.584482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.998190 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.002 local terms energy: -170.804996 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -592.991621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.160683 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.000 local terms energy: -160.651190 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -578.040429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.422209 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.000 local terms energy: -157.496579 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -567.749643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.749643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.952868 (E_RNA) where: Base-Base interactions energy: -411.326 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.052 local terms energy: -157.355405 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -557.366652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.366652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722648 (E_RNA) where: Base-Base interactions energy: -406.363 where: short stacking energy: -151.931 Base-Backbone interact. energy: 0.913 local terms energy: -152.273028 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -513.515164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.515164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.826301 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.998 local terms energy: -134.060358 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -552.373639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.373639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026307 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.001 local terms energy: -143.781337 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -515.435330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.435330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.727545 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.627 local terms energy: -139.700088 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -483.671425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.671425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.570774 (E_RNA) where: Base-Base interactions energy: -362.705 where: short stacking energy: -128.055 Base-Backbone interact. energy: 1.158 local terms energy: -123.023218 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -436.625720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.625720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.688774 (E_RNA) where: Base-Base interactions energy: -314.771 where: short stacking energy: -113.765 Base-Backbone interact. energy: 2.215 local terms energy: -126.612015 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -595.424784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.875994 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.002 local terms energy: -165.099288 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -590.138749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.505422 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.415 local terms energy: -158.247092 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -591.130638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.130638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198479 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.000 local terms energy: -162.741318 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -564.748864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.748864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.029060 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.215 local terms energy: -146.470160 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -569.141711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320192 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.000 local terms energy: -158.882145 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -537.743825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.743825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.619152 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -151.994 Base-Backbone interact. energy: 0.967 local terms energy: -143.314264 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -517.268935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.268935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.002508 (E_RNA) where: Base-Base interactions energy: -382.535 where: short stacking energy: -139.905 Base-Backbone interact. energy: 2.166 local terms energy: -137.633877 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -530.348752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.551852 (E_RNA) where: Base-Base interactions energy: -390.588 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.055 local terms energy: -140.151104 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -490.789911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.789911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.130316 (E_RNA) where: Base-Base interactions energy: -367.998 where: short stacking energy: -127.587 Base-Backbone interact. energy: 3.344 local terms energy: -126.476501 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -441.829567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.829567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.758610 (E_RNA) where: Base-Base interactions energy: -327.111 where: short stacking energy: -116.766 Base-Backbone interact. energy: -0.187 local terms energy: -117.381551 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -594.067797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.067797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.179172 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.578 local terms energy: -164.368345 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -590.466799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662743 (E_RNA) where: Base-Base interactions energy: -427.866 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.123 local terms energy: -162.673546 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -581.029600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656627 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -169.664 Base-Backbone interact. energy: 0.043 local terms energy: -155.242539 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -592.631919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003204 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.214 local terms energy: -161.003091 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -563.331284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.331284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.501220 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.415 local terms energy: -153.354707 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -528.999961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.999961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.402771 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -148.414 Base-Backbone interact. energy: -0.872 local terms energy: -136.565756 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -520.354287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.354287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.170618 (E_RNA) where: Base-Base interactions energy: -384.908 where: short stacking energy: -144.256 Base-Backbone interact. energy: -1.349 local terms energy: -134.913449 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -535.747262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.747262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.323614 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -151.693 Base-Backbone interact. energy: 0.055 local terms energy: -142.764917 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -497.711891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.711891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.502584 (E_RNA) where: Base-Base interactions energy: -361.500 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.855 local terms energy: -138.147025 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -444.352225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.352225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.367512 (E_RNA) where: Base-Base interactions energy: -331.274 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.201 local terms energy: -114.891617 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -597.347808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.347808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373659 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.050 local terms energy: -162.332196 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -581.399750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.399750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783442 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.004 local terms energy: -154.010507 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -578.982677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.070812 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.008 local terms energy: -153.195187 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -575.121468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.912509 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.243 local terms energy: -157.620757 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -567.225565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.662003 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.007 local terms energy: -157.617557 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -527.740843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.489685 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.867 local terms energy: -128.043705 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -508.880577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.880577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.111659 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.723 local terms energy: -134.078229 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -523.875886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.875886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220976 (E_RNA) where: Base-Base interactions energy: -377.748 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.003 local terms energy: -146.469980 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -495.255592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.255592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.886564 (E_RNA) where: Base-Base interactions energy: -368.806 where: short stacking energy: -142.553 Base-Backbone interact. energy: 1.238 local terms energy: -128.495424 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -440.082451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.082451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.015356 (E_RNA) where: Base-Base interactions energy: -336.925 where: short stacking energy: -125.570 Base-Backbone interact. energy: -1.220 local terms energy: -104.870156 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -603.725256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.725256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.950054 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.003 local terms energy: -164.159652 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -580.478376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.478376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784161 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.010 local terms energy: -163.534861 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -578.597064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759342 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.002 local terms energy: -157.162641 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -573.193025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.193025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.387259 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -160.550 Base-Backbone interact. energy: -1.062 local terms energy: -153.651294 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -575.111716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.111716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549433 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.007 local terms energy: -153.698766 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -532.275676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.275676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.009842 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -152.836 Base-Backbone interact. energy: 3.330 local terms energy: -132.507222 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -507.194735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.194735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.879569 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -140.371 Base-Backbone interact. energy: 1.957 local terms energy: -126.959245 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -521.685217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.685217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.460214 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.040 local terms energy: -127.468504 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -481.048744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.048744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.549767 (E_RNA) where: Base-Base interactions energy: -358.073 where: short stacking energy: -130.650 Base-Backbone interact. energy: 0.355 local terms energy: -126.537158 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -457.328940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.328940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.512413 (E_RNA) where: Base-Base interactions energy: -332.806 where: short stacking energy: -117.942 Base-Backbone interact. energy: 0.092 local terms energy: -125.954359 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -594.633711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.789124 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.652 local terms energy: -160.464762 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -582.714927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035085 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.003 local terms energy: -165.763614 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -579.755822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.755822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022565 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.240 local terms energy: -154.671781 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -578.349161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.537014 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.245 local terms energy: -159.966170 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -572.541386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.765407 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.043 local terms energy: -152.681249 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.224 (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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -531.562437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.562437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.397583 (E_RNA) where: Base-Base interactions energy: -387.057 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.421 local terms energy: -144.979764 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -555.383989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.383989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.688874 (E_RNA) where: Base-Base interactions energy: -408.672 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.008 local terms energy: -147.195388 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -512.871826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.871826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.838053 (E_RNA) where: Base-Base interactions energy: -380.819 where: short stacking energy: -144.923 Base-Backbone interact. energy: 1.859 local terms energy: -134.878039 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -485.896318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.896318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.776036 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -132.378 Base-Backbone interact. energy: -0.131 local terms energy: -117.170999 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -491.339623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.339623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.881456 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.506 local terms energy: -124.086327 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -604.176491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.176491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.324833 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.000 local terms energy: -167.149633 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -580.693787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.693787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049772 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.005 local terms energy: -165.614287 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -577.759703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.857202 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.004 local terms energy: -165.264994 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -586.278577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447968 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.001 local terms energy: -161.810997 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -564.976517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.976517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.547607 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.577 local terms energy: -149.730356 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -561.891187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.891187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.363506 (E_RNA) where: Base-Base interactions energy: -406.905 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.042 local terms energy: -155.416381 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -517.895343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.895343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.125413 (E_RNA) where: Base-Base interactions energy: -383.161 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.884 local terms energy: -136.292238 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -511.194584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.194584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.162872 (E_RNA) where: Base-Base interactions energy: -385.829 where: short stacking energy: -142.857 Base-Backbone interact. energy: 5.870 local terms energy: -132.203819 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -472.932080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.932080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.488871 (E_RNA) where: Base-Base interactions energy: -346.300 where: short stacking energy: -128.977 Base-Backbone interact. energy: -2.011 local terms energy: -126.619396 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -464.430770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.430770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.209331 (E_RNA) where: Base-Base interactions energy: -349.492 where: short stacking energy: -127.470 Base-Backbone interact. energy: 3.359 local terms energy: -121.076094 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -585.355479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676366 (E_RNA) where: Base-Base interactions energy: -423.106 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.293 local terms energy: -162.276916 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -590.341751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.594524 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.000 local terms energy: -162.345508 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -590.432093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733627 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.001 local terms energy: -167.847253 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -579.799949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.799949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999399 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.280 local terms energy: -154.833955 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -571.915926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.192282 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.011 local terms energy: -148.577954 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -561.771047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.771047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.101714 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.001 local terms energy: -152.861868 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -530.034668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.034668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.870846 (E_RNA) where: Base-Base interactions energy: -389.740 where: short stacking energy: -142.744 Base-Backbone interact. energy: 1.117 local terms energy: -142.247231 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -526.502831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.502831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.989374 (E_RNA) where: Base-Base interactions energy: -397.949 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.467 local terms energy: -130.898959 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -489.282375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.282375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.599241 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -135.234 Base-Backbone interact. energy: 0.945 local terms energy: -123.109755 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -463.690757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.690757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.306502 (E_RNA) where: Base-Base interactions energy: -345.392 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.375 local terms energy: -121.539388 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 3.616 (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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -588.356782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512198 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.000 local terms energy: -162.679476 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -595.117345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.117345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426197 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.001 local terms energy: -167.889078 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -592.332507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.332507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.450846 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.000 local terms energy: -161.422998 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -577.879760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986137 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.003 local terms energy: -149.390974 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -571.074667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.074667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495488 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.122 local terms energy: -154.991385 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -563.333804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.550585 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.003 local terms energy: -144.694556 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -517.595980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.595980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.273737 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -144.785 Base-Backbone interact. energy: 1.803 local terms energy: -138.503980 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -518.913843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.913843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607729 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -143.992 Base-Backbone interact. energy: -0.670 local terms energy: -129.807773 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -480.539792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.539792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.924286 (E_RNA) where: Base-Base interactions energy: -358.482 where: short stacking energy: -135.250 Base-Backbone interact. energy: -0.003 local terms energy: -124.439672 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -458.405935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.405935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.615066 (E_RNA) where: Base-Base interactions energy: -349.480 where: short stacking energy: -138.943 Base-Backbone interact. energy: 2.063 local terms energy: -114.197258 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 3.209 (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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -598.462566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.462566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651157 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -169.764649 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -584.520960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.520960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.148406 (E_RNA) where: Base-Base interactions energy: -422.087 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.001 local terms energy: -163.142766 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -587.942314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.942314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515782 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.001 local terms energy: -168.293909 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -570.568082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.799639 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.002 local terms energy: -155.017660 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -574.959263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.959263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192748 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.001 local terms energy: -159.586791 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -564.237758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.237758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790114 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.001 local terms energy: -149.701754 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -526.784529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.784529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.166668 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -139.847 Base-Backbone interact. energy: -1.477 local terms energy: -136.669313 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -514.137664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.137664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.601820 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.270 local terms energy: -118.219062 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -485.529013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.529013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.076997 (E_RNA) where: Base-Base interactions energy: -351.264 where: short stacking energy: -124.113 Base-Backbone interact. energy: 0.093 local terms energy: -134.906121 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -469.642914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.642914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.211649 (E_RNA) where: Base-Base interactions energy: -340.701 where: short stacking energy: -121.665 Base-Backbone interact. energy: 1.136 local terms energy: -132.647249 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -599.008272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.008272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291367 (E_RNA) where: Base-Base interactions energy: -434.929 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.001 local terms energy: -164.361326 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -585.930170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277760 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.125 local terms energy: -167.428461 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -583.375775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.375775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739487 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.002 local terms energy: -159.235226 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -575.560603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034814 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.124 local terms energy: -162.837859 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -577.707411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901469 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.290 local terms energy: -153.463834 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -554.982454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.448970 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.826 local terms energy: -145.251278 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -574.408910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.408910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531724 (E_RNA) where: Base-Base interactions energy: -426.440 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.002 local terms energy: -148.089695 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -512.636423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.636423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.721026 (E_RNA) where: Base-Base interactions energy: -377.915 where: short stacking energy: -139.684 Base-Backbone interact. energy: 3.002 local terms energy: -138.807993 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -471.051127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.051127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.984280 (E_RNA) where: Base-Base interactions energy: -346.465 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.473 local terms energy: -125.046421 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -468.626023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.626023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.875598 (E_RNA) where: Base-Base interactions energy: -346.963 where: short stacking energy: -129.140 Base-Backbone interact. energy: 1.901 local terms energy: -125.813409 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 2.250 (S_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: 430 Temperature: 0.900000 Total energy: -587.561992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.561992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911435 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.005 local terms energy: -155.570196 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -588.970137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303004 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.007 local terms energy: -161.974413 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -585.977764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.415780 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -168.503 Base-Backbone interact. energy: 0.125 local terms energy: -154.686490 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -576.284289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986289 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.001 local terms energy: -153.122531 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -551.492307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.191898 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.310 local terms energy: -152.608820 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -569.049441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.049441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317930 (E_RNA) where: Base-Base interactions energy: -423.820 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.002 local terms energy: -145.495749 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -562.005636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.005636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544214 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.024 local terms energy: -146.222304 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -522.526355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.526355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.040352 (E_RNA) where: Base-Base interactions energy: -386.917 where: short stacking energy: -144.504 Base-Backbone interact. energy: 0.179 local terms energy: -136.302205 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -465.199200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.199200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.511679 (E_RNA) where: Base-Base interactions energy: -352.336 where: short stacking energy: -128.903 Base-Backbone interact. energy: -0.191 local terms energy: -113.985216 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -476.137821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.137821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501625 (E_RNA) where: Base-Base interactions energy: -353.447 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.272 local terms energy: -127.414749 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -596.654659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.964576 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.002 local terms energy: -171.426221 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -591.044008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.044008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659549 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.003 local terms energy: -160.225297 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.282411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595014 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.042 local terms energy: -154.507523 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -579.078540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.078540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268900 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.045 local terms energy: -154.788921 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -542.692689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.319553 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.496 local terms energy: -143.132518 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -571.070090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.070090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297978 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.000 local terms energy: -150.959810 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -543.756073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.756073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242659 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.002 local terms energy: -146.722932 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -499.152959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.152959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.631337 (E_RNA) where: Base-Base interactions energy: -377.243 where: short stacking energy: -141.973 Base-Backbone interact. energy: 0.200 local terms energy: -124.729388 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -510.817188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.817188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.213608 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -136.465 Base-Backbone interact. energy: 2.474 local terms energy: -131.115330 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -498.525321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.525321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.639027 (E_RNA) where: Base-Base interactions energy: -371.116 where: short stacking energy: -139.755 Base-Backbone interact. energy: 0.895 local terms energy: -130.088125 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -598.279589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453329 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.005 local terms energy: -162.237750 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -580.494346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.494346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745684 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.405 local terms energy: -154.338567 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -582.326359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541693 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.011 local terms energy: -152.431261 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -578.892004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.892004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382539 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.041 local terms energy: -158.313466 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -569.090943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.090943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545024 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.001 local terms energy: -148.925231 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -540.615452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.615452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280892 (E_RNA) where: Base-Base interactions energy: -395.861 where: short stacking energy: -152.717 Base-Backbone interact. energy: 0.107 local terms energy: -145.527125 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -546.040379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.040379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654432 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.011 local terms energy: -142.833244 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -507.581812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.581812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.158472 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.000 local terms energy: -125.180151 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -508.145110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.145110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.155691 (E_RNA) where: Base-Base interactions energy: -373.408 where: short stacking energy: -139.020 Base-Backbone interact. energy: -2.425 local terms energy: -137.975469 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -501.035180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199210 (E_RNA) where: Base-Base interactions energy: -376.206 where: short stacking energy: -147.602 Base-Backbone interact. energy: 1.997 local terms energy: -127.990202 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -605.423511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.423511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.614990 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.124 local terms energy: -173.382917 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -588.772013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.772013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921539 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.008 local terms energy: -160.602136 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -571.690437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.690437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.137684 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.021 local terms energy: -153.318218 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -582.307906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568185 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.001 local terms energy: -160.481342 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -563.168870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.168870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986011 (E_RNA) where: Base-Base interactions energy: -407.552 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.041 local terms energy: -156.392900 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -546.835442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.482168 (E_RNA) where: Base-Base interactions energy: -397.590 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.085 local terms energy: -149.807109 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -540.101464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.101464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.734951 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.422 local terms energy: -140.368077 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -495.153461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.153461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.141574 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -131.239 Base-Backbone interact. energy: -1.315 local terms energy: -133.840711 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.988 (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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -491.392899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.392899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.281538 (E_RNA) where: Base-Base interactions energy: -357.284 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.466 local terms energy: -137.413345 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -502.418435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.418435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.291529 (E_RNA) where: Base-Base interactions energy: -380.923 where: short stacking energy: -143.895 Base-Backbone interact. energy: 1.693 local terms energy: -126.061335 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 2.873 (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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -599.338279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.558316 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.001 local terms energy: -160.622302 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -589.339784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682908 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.004 local terms energy: -162.521556 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -582.488603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.488603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588839 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.003 local terms energy: -151.694897 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -563.625483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.625483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931777 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.020 local terms energy: -153.223263 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -572.964191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675180 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.510 local terms energy: -158.255706 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -555.384185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.384185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.004388 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.005 local terms energy: -155.225822 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -483.445399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.445399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.690264 (E_RNA) where: Base-Base interactions energy: -352.862 where: short stacking energy: -130.786 Base-Backbone interact. energy: -0.488 local terms energy: -132.340935 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -518.233028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.233028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.895978 (E_RNA) where: Base-Base interactions energy: -386.199 where: short stacking energy: -142.451 Base-Backbone interact. energy: 6.013 local terms energy: -138.709846 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -481.594693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.594693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.857120 (E_RNA) where: Base-Base interactions energy: -351.433 where: short stacking energy: -127.787 Base-Backbone interact. energy: -1.111 local terms energy: -134.313121 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -483.091402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.091402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.649268 (E_RNA) where: Base-Base interactions energy: -364.979 where: short stacking energy: -141.504 Base-Backbone interact. energy: 0.682 local terms energy: -119.862009 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -598.073379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272680 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.002 local terms energy: -165.546605 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -584.859733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.859733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.058790 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.005 local terms energy: -160.699167 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -588.727178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.131837 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.003 local terms energy: -161.415556 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -573.780944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.214928 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.006 local terms energy: -158.774351 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -563.872826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.217728 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.002 local terms energy: -148.147488 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -568.928850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.928850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953475 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.135 local terms energy: -154.674244 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -494.929558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.929558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.830652 (E_RNA) where: Base-Base interactions energy: -361.118 where: short stacking energy: -127.141 Base-Backbone interact. energy: 0.340 local terms energy: -135.053081 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -498.089287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.967046 (E_RNA) where: Base-Base interactions energy: -367.086 where: short stacking energy: -129.487 Base-Backbone interact. energy: 0.165 local terms energy: -132.045836 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -515.860887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.860887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.342139 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -144.188 Base-Backbone interact. energy: 0.206 local terms energy: -140.612531 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 2.481 (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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -476.144771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.144771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013397 (E_RNA) where: Base-Base interactions energy: -360.832 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.343 local terms energy: -127.598464 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 7.869 (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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -598.948030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.948030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.127571 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.000 local terms energy: -160.437360 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -583.138475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.469962 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.001 local terms energy: -160.916078 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -578.677820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072542 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.239 local terms energy: -157.657721 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -560.171601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.019602 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.158 local terms energy: -145.373438 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -566.814723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.814723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.034571 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.032 local terms energy: -153.122662 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -556.239479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.239479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789968 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.002 local terms energy: -152.675720 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -498.548762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.548762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.681005 (E_RNA) where: Base-Base interactions energy: -379.793 where: short stacking energy: -133.576 Base-Backbone interact. energy: -1.486 local terms energy: -119.402169 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 2.132 (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: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -488.035421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.266589 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -136.609 Base-Backbone interact. energy: -0.350 local terms energy: -124.044951 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -490.617976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.617976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.262106 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -139.689 Base-Backbone interact. energy: 0.307 local terms energy: -129.901682 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -502.532320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.532320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.463026 (E_RNA) where: Base-Base interactions energy: -368.705 where: short stacking energy: -139.390 Base-Backbone interact. energy: -1.520 local terms energy: -133.237890 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -592.881351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.913395 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.001 local terms energy: -159.550422 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -590.142718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463099 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.241 local terms energy: -160.627535 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -580.761904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985732 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.002 local terms energy: -155.616685 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -569.287439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.554708 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.046 local terms energy: -157.162074 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -567.879453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.879453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365965 (E_RNA) where: Base-Base interactions energy: -413.238 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.001 local terms energy: -155.126769 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -555.757078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.757078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030451 (E_RNA) where: Base-Base interactions energy: -417.061 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.002 local terms energy: -138.967770 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -497.702522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.702522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.463154 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -136.163 Base-Backbone interact. energy: 1.013 local terms energy: -126.100287 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -497.257610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.257610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.208145 (E_RNA) where: Base-Base interactions energy: -382.536 where: short stacking energy: -134.585 Base-Backbone interact. energy: 3.962 local terms energy: -119.633977 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -495.904471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.904471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.077332 (E_RNA) where: Base-Base interactions energy: -366.556 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.747 local terms energy: -129.774057 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -507.518169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.518169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.575974 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -143.477 Base-Backbone interact. energy: 1.808 local terms energy: -122.164300 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -599.225061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542367 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.001 local terms energy: -172.762428 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -588.592092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.592092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.055417 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.076 local terms energy: -169.666950 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -579.430399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.430399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.147180 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.001 local terms energy: -163.052988 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -570.475672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.475672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.984751 (E_RNA) where: Base-Base interactions energy: -416.373 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.002 local terms energy: -154.610549 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -563.517132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.096490 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.124 local terms energy: -159.454174 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -558.659093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.659093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.812703 (E_RNA) where: Base-Base interactions energy: -412.191 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.002 local terms energy: -151.146283 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -505.431439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.906416 (E_RNA) where: Base-Base interactions energy: -374.478 where: short stacking energy: -139.905 Base-Backbone interact. energy: -0.307 local terms energy: -132.121389 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -498.596224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.596224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.755763 (E_RNA) where: Base-Base interactions energy: -368.661 where: short stacking energy: -140.738 Base-Backbone interact. energy: 1.448 local terms energy: -135.911744 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -509.636720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.636720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.759788 (E_RNA) where: Base-Base interactions energy: -375.579 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.267 local terms energy: -134.913381 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -475.172969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.172969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.432198 (E_RNA) where: Base-Base interactions energy: -373.549 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.669 local terms energy: -103.213980 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -593.547650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.547650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729396 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.001 local terms energy: -167.082254 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -592.377973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687917 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.001 local terms energy: -167.395922 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -578.252081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.252081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.654258 (E_RNA) where: Base-Base interactions energy: -418.505 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.001 local terms energy: -160.148372 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -578.354696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.717331 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -162.444 Base-Backbone interact. energy: 0.307 local terms energy: -162.073200 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -575.277888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.277888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668006 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.123 local terms energy: -154.859086 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -566.329068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.329068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864317 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.001 local terms energy: -143.509592 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -545.332063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.332063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.228504 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -150.902 Base-Backbone interact. energy: 1.569 local terms energy: -147.839187 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -520.074925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.074925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.671755 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.963 local terms energy: -145.199521 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -485.025598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.025598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713360 (E_RNA) where: Base-Base interactions energy: -356.498 where: short stacking energy: -132.778 Base-Backbone interact. energy: -1.142 local terms energy: -131.248933 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -496.623253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.623253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.713311 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.529 local terms energy: -131.658059 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 2.090 (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: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -589.935319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427905 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.001 local terms energy: -171.359803 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -579.492307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.492307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603807 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.082 local terms energy: -154.965860 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -584.507363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.507363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871365 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.002 local terms energy: -161.795895 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -574.162223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.162223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384533 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.002 local terms energy: -155.269501 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -576.006117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.006117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114212 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.002 local terms energy: -154.444972 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -562.680189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.680189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152729 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.129 local terms energy: -147.739075 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -533.806877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.806877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312701 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.028 local terms energy: -131.244616 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -519.145711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.145711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091273 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -145.250 Base-Backbone interact. energy: 0.296 local terms energy: -134.045561 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.946 (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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -495.732118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.732118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.854854 (E_RNA) where: Base-Base interactions energy: -361.706 where: short stacking energy: -133.435 Base-Backbone interact. energy: 2.528 local terms energy: -140.998688 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -485.753854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.753854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.589743 (E_RNA) where: Base-Base interactions energy: -364.067 where: short stacking energy: -140.730 Base-Backbone interact. energy: -0.374 local terms energy: -122.148865 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -589.986012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097134 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.002 local terms energy: -164.759495 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.111 (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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -586.911790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.911790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130315 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.004 local terms energy: -157.880433 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -578.010854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.010854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.215708 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.002 local terms energy: -152.105259 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -571.034859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.307134 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.580 local terms energy: -153.536025 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -572.124589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985552 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.300 local terms energy: -156.926276 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -559.495025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.983211 (E_RNA) where: Base-Base interactions energy: -412.795 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.002 local terms energy: -147.185997 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -525.439267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.439267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.181342 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -147.487 Base-Backbone interact. energy: 2.560 local terms energy: -136.440655 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -520.357509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.357509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.132547 (E_RNA) where: Base-Base interactions energy: -381.968 where: short stacking energy: -144.989 Base-Backbone interact. energy: -1.455 local terms energy: -137.709020 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -493.073761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.073761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.007730 (E_RNA) where: Base-Base interactions energy: -381.511 where: short stacking energy: -137.201 Base-Backbone interact. energy: 5.175 local terms energy: -117.821376 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -491.925898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.925898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.258524 (E_RNA) where: Base-Base interactions energy: -365.128 where: short stacking energy: -138.836 Base-Backbone interact. energy: 1.498 local terms energy: -131.628543 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -585.281900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.569860 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.000 local terms energy: -162.949271 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -593.873888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183402 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.000 local terms energy: -158.603448 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -580.998810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.998810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.346618 (E_RNA) where: Base-Base interactions energy: -420.023 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.122 local terms energy: -161.202370 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -576.761046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.761046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.957505 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.003 local terms energy: -157.954333 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -560.985382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.985382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.552687 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.218 local terms energy: -150.992211 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -561.428859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.837814 (E_RNA) where: Base-Base interactions energy: -402.934 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.178 local terms energy: -158.726022 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -514.348040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.348040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.144413 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -137.753 Base-Backbone interact. energy: 0.972 local terms energy: -139.921480 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -517.724923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.724923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.730070 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -145.456 Base-Backbone interact. energy: 0.515 local terms energy: -132.539478 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -508.455436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.455436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.676387 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.081 local terms energy: -125.024119 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -497.741522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.741522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.255620 (E_RNA) where: Base-Base interactions energy: -376.327 where: short stacking energy: -142.016 Base-Backbone interact. energy: 0.017 local terms energy: -121.945819 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -595.320704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.320704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630471 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.002 local terms energy: -160.176565 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -588.540051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.540051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.995977 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.000 local terms energy: -163.225680 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -592.640447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.640447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098222 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.000 local terms energy: -165.091652 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -570.860338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.860338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066019 (E_RNA) where: Base-Base interactions energy: -418.637 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.031 local terms energy: -152.398386 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -570.866542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.866542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.080552 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.033 local terms energy: -153.654292 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -557.795976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.795976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.302667 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.001 local terms energy: -158.182852 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -548.309813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.309813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361259 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -152.580 Base-Backbone interact. energy: 0.786 local terms energy: -141.876527 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -511.469607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.469607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.912262 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -142.186 Base-Backbone interact. energy: 0.456 local terms energy: -129.142676 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -516.682735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.682735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.393690 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -133.064 Base-Backbone interact. energy: -1.137 local terms energy: -143.094758 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -484.346539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.346539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.594446 (E_RNA) where: Base-Base interactions energy: -358.657 where: short stacking energy: -133.290 Base-Backbone interact. energy: 1.598 local terms energy: -128.535277 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -599.364300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.571574 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.001 local terms energy: -165.076133 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -578.952136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.952136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389570 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.016 local terms energy: -157.229096 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -584.297011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.297011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560592 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.001 local terms energy: -157.457562 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -573.630982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.630982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117201 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.603 local terms energy: -160.540368 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -564.793845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.793845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233233 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.004 local terms energy: -149.769872 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -557.499621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.499621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015173 (E_RNA) where: Base-Base interactions energy: -406.595 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.001 local terms energy: -151.419218 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -514.563751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.563751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.446264 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -154.761 Base-Backbone interact. energy: 3.229 local terms energy: -123.210829 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -524.721516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.721516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.544064 (E_RNA) where: Base-Base interactions energy: -386.393 where: short stacking energy: -145.935 Base-Backbone interact. energy: -1.387 local terms energy: -137.763163 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -488.623691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.623691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.541300 (E_RNA) where: Base-Base interactions energy: -360.550 where: short stacking energy: -130.395 Base-Backbone interact. energy: -0.000 local terms energy: -128.990650 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -469.555243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.249170 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -137.971 Base-Backbone interact. energy: 2.940 local terms energy: -110.217166 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -592.307281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.619325 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.001 local terms energy: -159.479553 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -586.381189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942990 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.289 local terms energy: -167.293480 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -582.655280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988059 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.000 local terms energy: -158.067060 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -578.241785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352303 (E_RNA) where: Base-Base interactions energy: -418.098 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.042 local terms energy: -160.212735 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -569.571801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086509 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.209 local terms energy: -156.710563 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -561.823432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232750 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.125 local terms energy: -149.908472 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -501.975807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.975807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.322291 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -147.353 Base-Backbone interact. energy: 3.035 local terms energy: -111.685300 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -496.319064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.071043 (E_RNA) where: Base-Base interactions energy: -378.990 where: short stacking energy: -138.450 Base-Backbone interact. energy: -0.304 local terms energy: -117.776644 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -486.561764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.561764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.190878 (E_RNA) where: Base-Base interactions energy: -360.667 where: short stacking energy: -128.047 Base-Backbone interact. energy: -0.428 local terms energy: -126.095712 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -482.677710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.677710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.964641 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -130.725 Base-Backbone interact. energy: 0.111 local terms energy: -117.627190 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -600.152120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247582 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.001 local terms energy: -173.413421 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -583.976427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.338247 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.001 local terms energy: -156.613792 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -573.469047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141933 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.084 local terms energy: -153.325323 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -580.318592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.738081 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.000 local terms energy: -170.081702 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -556.994208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.994208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.394440 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.004 local terms energy: -155.806131 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -566.996524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.996524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.288510 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.005 local terms energy: -155.513331 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -503.436259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.436259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.301968 (E_RNA) where: Base-Base interactions energy: -371.231 where: short stacking energy: -134.307 Base-Backbone interact. energy: 1.816 local terms energy: -135.996515 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -511.934092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.934092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.865960 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -143.693 Base-Backbone interact. energy: -1.301 local terms energy: -121.035752 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -496.085814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.085814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.120650 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.325 local terms energy: -123.980461 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -507.603729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.603729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.219788 (E_RNA) where: Base-Base interactions energy: -381.565 where: short stacking energy: -141.084 Base-Backbone interact. energy: -2.250 local terms energy: -124.404715 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -601.955529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177408 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.001 local terms energy: -169.567934 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -581.280379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.280379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672425 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.004 local terms energy: -166.953424 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -580.811374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.129704 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.000 local terms energy: -155.263815 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -571.010530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.161235 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.042 local terms energy: -160.605699 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -574.386146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667936 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.240 local terms energy: -152.357708 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -577.979615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.979615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201369 (E_RNA) where: Base-Base interactions energy: -419.221 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -158.978657 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -511.662766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.662766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.175477 (E_RNA) where: Base-Base interactions energy: -374.806 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.462 local terms energy: -140.519122 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -518.616325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.616325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.337113 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -145.572 Base-Backbone interact. energy: -1.082 local terms energy: -131.392367 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -507.270268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.270268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.331574 (E_RNA) where: Base-Base interactions energy: -379.847 where: short stacking energy: -141.279 Base-Backbone interact. energy: 1.107 local terms energy: -129.590869 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -498.856540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.856540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.197400 (E_RNA) where: Base-Base interactions energy: -363.954 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.007 local terms energy: -136.236317 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -604.855366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045719 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.000 local terms energy: -169.806569 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -591.126852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233486 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.281 local terms energy: -160.190630 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -579.339250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.339250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448470 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.002 local terms energy: -156.251344 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -565.456489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756804 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.007 local terms energy: -146.539990 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -570.538958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.538958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351924 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.003 local terms energy: -157.569026 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -565.130778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.130778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.320905 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.157 local terms energy: -155.506343 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -517.981367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.981367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.322558 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -143.040 Base-Backbone interact. energy: -0.570 local terms energy: -130.734326 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -513.622384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.622384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.925067 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -141.694 Base-Backbone interact. energy: 0.531 local terms energy: -129.003585 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -521.482600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.482600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.181222 (E_RNA) where: Base-Base interactions energy: -376.360 where: short stacking energy: -140.583 Base-Backbone interact. energy: 1.475 local terms energy: -147.383865 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.699 (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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -491.340947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.340947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.372149 (E_RNA) where: Base-Base interactions energy: -369.772 where: short stacking energy: -138.214 Base-Backbone interact. energy: -1.027 local terms energy: -121.572867 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -596.339257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718508 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.239 local terms energy: -165.661841 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -591.016973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.097404 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.211 local terms energy: -163.768544 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -584.955592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.955592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168764 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.001 local terms energy: -152.887868 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -577.212683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.212683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572133 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -160.294 Base-Backbone interact. energy: 0.538 local terms energy: -156.277297 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -547.853242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298060 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.008 local terms energy: -143.492474 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -567.987396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.987396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.208951 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.002 local terms energy: -158.059969 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -509.467682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.467682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.944437 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -143.454 Base-Backbone interact. energy: 7.649 local terms energy: -137.040866 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -519.662283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.662283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.169308 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -139.330 Base-Backbone interact. energy: 0.431 local terms energy: -146.658175 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -490.916763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.916763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.083085 (E_RNA) where: Base-Base interactions energy: -364.615 where: short stacking energy: -137.076 Base-Backbone interact. energy: 0.845 local terms energy: -132.569700 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -483.945036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.945036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.365971 (E_RNA) where: Base-Base interactions energy: -358.586 where: short stacking energy: -137.068 Base-Backbone interact. energy: 1.862 local terms energy: -130.641471 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 3.421 (S_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: 450 Temperature: 0.900000 Total energy: -589.480618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.480618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.728605 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.001 local terms energy: -159.952904 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -584.841067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.841067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168819 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.001 local terms energy: -163.041475 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -582.835319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.835319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902585 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.006 local terms energy: -161.343544 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -587.628818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.927256 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.001 local terms energy: -157.505995 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -575.230230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.387958 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.000 local terms energy: -157.847108 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -551.095129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.095129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.373839 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.006 local terms energy: -153.671984 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -525.806410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.806410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.460153 (E_RNA) where: Base-Base interactions energy: -388.158 where: short stacking energy: -146.330 Base-Backbone interact. energy: 1.444 local terms energy: -139.950187 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -499.588210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.588210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.675493 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -141.234 Base-Backbone interact. energy: 0.702 local terms energy: -131.752481 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -501.057241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.057241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.547331 (E_RNA) where: Base-Base interactions energy: -368.083 where: short stacking energy: -137.788 Base-Backbone interact. energy: 0.566 local terms energy: -136.029770 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -479.762621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.762621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.688026 (E_RNA) where: Base-Base interactions energy: -363.042 where: short stacking energy: -133.874 Base-Backbone interact. energy: 4.540 local terms energy: -125.806183 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -593.507976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.507976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537102 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.001 local terms energy: -159.099029 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -579.710615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980311 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.015 local terms energy: -150.373307 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -586.178768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.178768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530380 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.005 local terms energy: -165.602881 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -579.520819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.060152 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.005 local terms energy: -156.844888 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -571.300653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023508 (E_RNA) where: Base-Base interactions energy: -414.714 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.042 local terms energy: -157.267699 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -559.463422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.463422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.597971 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.001 local terms energy: -155.547936 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -536.332510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.332510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721253 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -149.114 Base-Backbone interact. energy: 1.171 local terms energy: -138.215973 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -493.242853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.242853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.958130 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -135.606 Base-Backbone interact. energy: 1.230 local terms energy: -115.877502 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -504.828624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.828624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.614297 (E_RNA) where: Base-Base interactions energy: -378.547 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.472 local terms energy: -126.596020 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -490.057958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.057958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770885 (E_RNA) where: Base-Base interactions energy: -374.699 where: short stacking energy: -130.875 Base-Backbone interact. energy: 2.333 local terms energy: -119.092695 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -589.285413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.285413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458057 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.003 local terms energy: -162.798322 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -593.141731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.526717 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.001 local terms energy: -155.829467 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -577.538185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.755311 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.001 local terms energy: -156.173634 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -589.783975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.152001 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.001 local terms energy: -164.442919 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -574.851087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.851087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.078265 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.001 local terms energy: -153.965993 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -561.611916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.611916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.355183 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.199 local terms energy: -153.098447 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -488.883629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.883629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.251375 (E_RNA) where: Base-Base interactions energy: -361.739 where: short stacking energy: -136.495 Base-Backbone interact. energy: 1.869 local terms energy: -132.381063 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 3.368 (S_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: 452 Temperature: 1.250000 Total energy: -527.624744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.624744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.661843 (E_RNA) where: Base-Base interactions energy: -388.428 where: short stacking energy: -149.505 Base-Backbone interact. energy: -1.196 local terms energy: -139.038609 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -500.749661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.749661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.447570 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -133.645 Base-Backbone interact. energy: 2.180 local terms energy: -129.980710 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -484.289823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.950058 (E_RNA) where: Base-Base interactions energy: -365.570 where: short stacking energy: -130.943 Base-Backbone interact. energy: 1.022 local terms energy: -122.401616 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -594.711897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095225 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.000 local terms energy: -170.890994 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -585.275470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.275470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744672 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.054 local terms energy: -167.008328 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -582.688308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153319 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.003 local terms energy: -159.371065 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -578.248229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590373 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.242 local terms energy: -152.034793 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -570.378971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.378971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726941 (E_RNA) where: Base-Base interactions energy: -409.901 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.239 local terms energy: -160.664389 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -508.121219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.121219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.253917 (E_RNA) where: Base-Base interactions energy: -378.314 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.415 local terms energy: -130.525456 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -544.301022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.301022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.409439 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.009 local terms energy: -141.073226 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 1.108 (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: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -512.726091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.726091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.085748 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -150.510 Base-Backbone interact. energy: 0.803 local terms energy: -130.018294 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 2.360 (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: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -510.553267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.553267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.506821 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.690 local terms energy: -127.853895 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -470.611028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.611028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.180441 (E_RNA) where: Base-Base interactions energy: -364.419 where: short stacking energy: -131.263 Base-Backbone interact. energy: 4.765 local terms energy: -111.526202 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -586.613270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.613270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825938 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.003 local terms energy: -153.675873 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -589.200414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.249831 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.002 local terms energy: -163.801600 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -580.521377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.521377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.676903 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.001 local terms energy: -153.490408 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -564.275023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.275023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.636468 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.010 local terms energy: -151.313101 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -580.159076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.159076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356855 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.289 local terms energy: -151.897339 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -529.493791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.493791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.082147 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.289 local terms energy: -141.101431 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -518.011186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.011186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.877173 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -142.168 Base-Backbone interact. energy: 1.402 local terms energy: -129.265561 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -548.491832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.491832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955841 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.161 local terms energy: -147.197624 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -486.704537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.094784 (E_RNA) where: Base-Base interactions energy: -366.440 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.046 local terms energy: -122.609254 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -491.690869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.690869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.757123 (E_RNA) where: Base-Base interactions energy: -369.758 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.230 local terms energy: -122.769298 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -593.548152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.715427 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -173.509 Base-Backbone interact. energy: -0.013 local terms energy: -157.353725 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -586.064936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174393 (E_RNA) where: Base-Base interactions energy: -432.559 where: short stacking energy: -164.741 Base-Backbone interact. energy: 0.248 local terms energy: -154.447520 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -577.894656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.894656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189202 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.002 local terms energy: -163.657742 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -575.902387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.744000 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.001 local terms energy: -159.739248 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -566.486575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.486575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.619743 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.001 local terms energy: -155.411471 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -530.213802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.213802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.395396 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -149.183 Base-Backbone interact. energy: 0.217 local terms energy: -124.595054 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -524.405035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.405035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.197521 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.047 local terms energy: -137.151660 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -542.776235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.776235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.039976 (E_RNA) where: Base-Base interactions energy: -389.476 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.009 local terms energy: -153.581157 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -470.345771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.345771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.261935 (E_RNA) where: Base-Base interactions energy: -341.185 where: short stacking energy: -124.522 Base-Backbone interact. energy: -0.418 local terms energy: -132.659406 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -492.299205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.299205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.602216 (E_RNA) where: Base-Base interactions energy: -365.467 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.659 local terms energy: -128.476041 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -589.903733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.903733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.192988 (E_RNA) where: Base-Base interactions energy: -430.495 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.244 local terms energy: -159.454053 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -589.796313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187425 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -171.705279 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -577.888089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.296005 (E_RNA) where: Base-Base interactions energy: -422.873 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.239 local terms energy: -156.208097 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -565.966410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.966410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.119412 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.300 local terms energy: -146.475999 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -568.020468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422896 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.212 local terms energy: -149.762359 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -536.900732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.900732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.364758 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -149.212 Base-Backbone interact. energy: -0.683 local terms energy: -136.724445 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -546.089339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.089339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.487917 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -154.194 Base-Backbone interact. energy: 1.996 local terms energy: -144.213782 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -516.425575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.425575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.010262 (E_RNA) where: Base-Base interactions energy: -386.080 where: short stacking energy: -139.263 Base-Backbone interact. energy: 5.247 local terms energy: -136.177234 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -490.158299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.158299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.423629 (E_RNA) where: Base-Base interactions energy: -365.443 where: short stacking energy: -133.823 Base-Backbone interact. energy: 1.207 local terms energy: -129.187671 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -459.983807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.983807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.720055 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -116.304 Base-Backbone interact. energy: 1.505 local terms energy: -138.109460 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -591.318350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.838023 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.123 local terms energy: -160.329050 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -594.320368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.320368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.958459 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -167.263 Base-Backbone interact. energy: 0.068 local terms energy: -166.742506 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -581.755902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.036199 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.003 local terms energy: -151.992665 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -579.325605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.325605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424761 (E_RNA) where: Base-Base interactions energy: -421.076 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.241 local terms energy: -158.134260 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -567.179115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861311 (E_RNA) where: Base-Base interactions energy: -407.289 where: short stacking energy: -158.961 Base-Backbone interact. energy: 0.195 local terms energy: -160.766480 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -554.607609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895965 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.002 local terms energy: -148.397224 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -530.834953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.834953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.705376 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -152.147 Base-Backbone interact. energy: 0.451 local terms energy: -134.667591 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -506.452781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.452781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.721993 (E_RNA) where: Base-Base interactions energy: -367.125 where: short stacking energy: -137.009 Base-Backbone interact. energy: -0.729 local terms energy: -139.867720 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -519.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951915 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -136.845 Base-Backbone interact. energy: 0.179 local terms energy: -139.443775 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -464.486208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.486208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.927302 (E_RNA) where: Base-Base interactions energy: -349.398 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.304 local terms energy: -119.585031 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -596.874351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923305 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -164.859 Base-Backbone interact. energy: 0.974 local terms energy: -169.718811 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -585.698711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.698711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.793054 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.002 local terms energy: -150.105772 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -589.224117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.830161 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.290 local terms energy: -166.006656 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -570.975044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123140 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.007 local terms energy: -155.269704 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -560.341565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.606528 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -150.138 Base-Backbone interact. energy: -0.008 local terms energy: -154.439071 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -556.174468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935151 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.023 local terms energy: -148.709139 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -517.505507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.505507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.884178 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.637 local terms energy: -118.859113 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -505.857134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.857134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.702794 (E_RNA) where: Base-Base interactions energy: -379.373 where: short stacking energy: -143.647 Base-Backbone interact. energy: 4.766 local terms energy: -134.095507 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -501.840511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.840511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.162368 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -142.120 Base-Backbone interact. energy: 0.086 local terms energy: -127.633254 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -477.066001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.066001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.784571 (E_RNA) where: Base-Base interactions energy: -353.561 where: short stacking energy: -135.271 Base-Backbone interact. energy: 2.237 local terms energy: -131.666880 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -588.367651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398406 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.001 local terms energy: -162.326632 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -590.952881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.230567 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.122 local terms energy: -163.365840 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -585.641808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733584 (E_RNA) where: Base-Base interactions energy: -430.035 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.001 local terms energy: -155.697927 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -566.099883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340080 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.014 local terms energy: -150.549452 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -569.722613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.722613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818852 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.002 local terms energy: -149.143379 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -552.478986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.478986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.725342 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.002 local terms energy: -143.750737 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -525.762030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.223747 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.273 local terms energy: -134.861204 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -504.623807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.623807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.439665 (E_RNA) where: Base-Base interactions energy: -353.623 where: short stacking energy: -132.414 Base-Backbone interact. energy: -0.408 local terms energy: -151.408557 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -514.212888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.212888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.238078 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -138.866 Base-Backbone interact. energy: -0.334 local terms energy: -131.466601 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -456.008408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.008408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.602913 (E_RNA) where: Base-Base interactions energy: -343.903 where: short stacking energy: -124.991 Base-Backbone interact. energy: -0.833 local terms energy: -119.866830 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -597.346959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.346959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.361191 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.587 local terms energy: -162.200539 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -592.718331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.718331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960326 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -164.608 Base-Backbone interact. energy: 0.156 local terms energy: -164.633036 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -577.856332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.965400 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.002 local terms energy: -157.116501 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -572.070888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269468 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.003 local terms energy: -155.365032 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -561.066838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.308515 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.001 local terms energy: -147.636387 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -559.570634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922371 (E_RNA) where: Base-Base interactions energy: -404.617 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.004 local terms energy: -155.301217 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -527.560567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.560567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041908 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -146.056 Base-Backbone interact. energy: 1.578 local terms energy: -140.478448 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -505.149329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.149329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.362658 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -137.112 Base-Backbone interact. energy: -1.340 local terms energy: -127.599233 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -494.242873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.242873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.030853 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -129.743 Base-Backbone interact. energy: 0.800 local terms energy: -125.401198 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -447.081939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.081939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.808383 (E_RNA) where: Base-Base interactions energy: -332.461 where: short stacking energy: -123.015 Base-Backbone interact. energy: -0.514 local terms energy: -116.832987 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -590.772059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050125 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.000 local terms energy: -162.231946 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -588.403001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680955 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.043 local terms energy: -156.038193 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -574.458546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956403 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.002 local terms energy: -158.523151 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -564.338175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.338175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519235 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.406 local terms energy: -146.621779 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -566.317652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729081 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.576 local terms energy: -147.280560 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -565.233035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.789768 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.157 local terms energy: -151.645854 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -530.085036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.085036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.265726 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -141.475 Base-Backbone interact. energy: 2.768 local terms energy: -143.354893 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -505.537215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.537215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.627754 (E_RNA) where: Base-Base interactions energy: -375.828 where: short stacking energy: -141.073 Base-Backbone interact. energy: 1.643 local terms energy: -133.443537 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -495.885544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.885544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.288185 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -128.769 Base-Backbone interact. energy: 0.270 local terms energy: -139.908752 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -442.942748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.942748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.399140 (E_RNA) where: Base-Base interactions energy: -327.931 where: short stacking energy: -114.860 Base-Backbone interact. energy: -2.512 local terms energy: -116.955886 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -591.770168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.803529 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.286 local terms energy: -155.798649 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -588.312562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.857639 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.281 local terms energy: -162.912606 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -578.000846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.000846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.136499 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.001 local terms energy: -156.138200 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -566.703602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.703602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958391 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.052 local terms energy: -156.026108 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -563.647954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.647954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172619 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.046 local terms energy: -153.692279 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -559.590710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.033455 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.002 local terms energy: -153.967710 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -503.616066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.616066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.778342 (E_RNA) where: Base-Base interactions energy: -372.374 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.321 local terms energy: -132.083069 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -527.784629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.784629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.203614 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.240 local terms energy: -138.599279 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -482.469510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.469510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.128901 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -126.657 Base-Backbone interact. energy: 0.874 local terms energy: -130.024637 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -440.271194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.271194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.708910 (E_RNA) where: Base-Base interactions energy: -326.510 where: short stacking energy: -114.653 Base-Backbone interact. energy: -0.155 local terms energy: -116.043879 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -590.702737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.911073 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.413 local terms energy: -168.843708 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -583.813251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.813251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957859 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.042 local terms energy: -158.699212 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -571.102535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483714 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.826 local terms energy: -160.581547 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -580.950028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.342198 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -159.654103 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -570.257578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656234 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.002 local terms energy: -147.829963 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -558.978798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.978798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381251 (E_RNA) where: Base-Base interactions energy: -411.224 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.002 local terms energy: -148.156148 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -539.002615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.002615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.816101 (E_RNA) where: Base-Base interactions energy: -406.258 where: short stacking energy: -152.961 Base-Backbone interact. energy: 1.235 local terms energy: -134.793530 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -522.119100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.119100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434057 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.268 local terms energy: -122.787979 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -461.159051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.159051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.071253 (E_RNA) where: Base-Base interactions energy: -353.938 where: short stacking energy: -131.348 Base-Backbone interact. energy: -0.094 local terms energy: -109.039506 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -458.642478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.642478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.324737 (E_RNA) where: Base-Base interactions energy: -336.080 where: short stacking energy: -122.957 Base-Backbone interact. energy: 0.736 local terms energy: -124.980156 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -587.262540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425904 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.042 local terms energy: -160.610563 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -579.327008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.516050 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.004 local terms energy: -152.588356 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -577.515392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052297 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.592 local terms energy: -160.550864 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -577.866194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.866194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317087 (E_RNA) where: Base-Base interactions energy: -419.927 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.002 local terms energy: -158.388236 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -566.789039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.789039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394956 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.001 local terms energy: -157.605617 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -562.487958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863982 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.003 local terms energy: -153.394505 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -518.241438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.241438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.810893 (E_RNA) where: Base-Base interactions energy: -388.112 where: short stacking energy: -143.823 Base-Backbone interact. energy: 0.802 local terms energy: -131.500531 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -524.297813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.297813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.865646 (E_RNA) where: Base-Base interactions energy: -393.783 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.795 local terms energy: -130.288368 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -436.745117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.745117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.976538 (E_RNA) where: Base-Base interactions energy: -322.681 where: short stacking energy: -128.781 Base-Backbone interact. energy: 0.923 local terms energy: -120.218597 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -473.341513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.341513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.660791 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -127.605 Base-Backbone interact. energy: 2.165 local terms energy: -112.763877 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -593.103604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.668560 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.581 local terms energy: -164.623127 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -581.583225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693340 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.017 local terms energy: -158.905969 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -582.625050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.625050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.062253 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.240 local terms energy: -155.167752 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -578.950817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.950817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588359 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.240 local terms energy: -153.561802 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -572.093732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.093732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.796114 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.009 local terms energy: -154.077737 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -562.655142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.655142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937100 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.001 local terms energy: -154.728564 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -541.147505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.147505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.546396 (E_RNA) where: Base-Base interactions energy: -406.923 where: short stacking energy: -150.586 Base-Backbone interact. energy: 3.003 local terms energy: -137.626585 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -525.677052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.677052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.319277 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -152.190 Base-Backbone interact. energy: 4.481 local terms energy: -131.114468 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -433.627183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.627183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.837504 (E_RNA) where: Base-Base interactions energy: -319.539 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.716 local terms energy: -117.582141 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -464.802031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.802031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.407842 (E_RNA) where: Base-Base interactions energy: -351.084 where: short stacking energy: -130.042 Base-Backbone interact. energy: 0.793 local terms energy: -117.116741 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 2.606 (S_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: 466 Temperature: 0.900000 Total energy: -595.823465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.358917 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.002 local terms energy: -165.470260 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -582.396752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553382 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.006 local terms energy: -153.893805 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -588.768537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.768537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105351 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -159.897 Base-Backbone interact. energy: 1.074 local terms energy: -168.859389 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -579.240218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.240218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506570 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.001 local terms energy: -151.918458 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -569.912023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.084519 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -159.493 Base-Backbone interact. energy: 0.276 local terms energy: -160.208444 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -556.064021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.384232 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.013 local terms energy: -151.016346 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -511.186644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.186644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974313 (E_RNA) where: Base-Base interactions energy: -372.879 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.003 local terms energy: -139.092319 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -502.955133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.955133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846749 (E_RNA) where: Base-Base interactions energy: -381.356 where: short stacking energy: -142.760 Base-Backbone interact. energy: -1.417 local terms energy: -124.073128 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 3.892 (S_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: 466 Temperature: 1.300000 Total energy: -477.274441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.274441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.869949 (E_RNA) where: Base-Base interactions energy: -352.038 where: short stacking energy: -127.082 Base-Backbone interact. energy: -0.045 local terms energy: -126.786775 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -423.886250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.886250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.846871 (E_RNA) where: Base-Base interactions energy: -302.391 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.000 local terms energy: -128.125574 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -590.693700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.693700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.888765 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.000 local terms energy: -164.950733 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.195 (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: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -586.198820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.198820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585455 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.022 local terms energy: -162.280635 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -575.948801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.694333 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.216 local terms energy: -154.319373 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -579.574725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.574725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.696314 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.123 local terms energy: -153.970024 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -576.461567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825050 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.001 local terms energy: -160.390625 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -527.737800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.737800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.217986 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.164 local terms energy: -131.850847 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -547.370892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.763811 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.002 local terms energy: -149.216593 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -494.410348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.410348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.893213 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.679 local terms energy: -129.305522 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -518.702066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.702066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.510433 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -149.845 Base-Backbone interact. energy: 4.599 local terms energy: -134.704406 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -411.574682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.574682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.416452 (E_RNA) where: Base-Base interactions energy: -311.982 where: short stacking energy: -120.377 Base-Backbone interact. energy: -0.396 local terms energy: -107.038699 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -594.189653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.189653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.245230 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.295 local terms energy: -167.729488 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -582.096814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.096814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596263 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.046 local terms energy: -161.294093 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -585.150207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643559 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.002 local terms energy: -161.563942 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -570.878511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.878511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.062211 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.157 local terms energy: -150.131806 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -550.535315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.535315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.780405 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.085 local terms energy: -141.254678 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -564.594957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.594957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.876051 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.045 local terms energy: -156.910239 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -554.793446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584355 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.002 local terms energy: -151.936864 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -499.862906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.862906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.474811 (E_RNA) where: Base-Base interactions energy: -366.403 where: short stacking energy: -136.466 Base-Backbone interact. energy: 0.079 local terms energy: -135.150841 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -514.137017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.137017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.114087 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.798 local terms energy: -131.380561 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -442.495929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.495929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.715261 (E_RNA) where: Base-Base interactions energy: -331.181 where: short stacking energy: -120.442 Base-Backbone interact. energy: -0.063 local terms energy: -121.249358 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -593.155780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.155780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206012 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.281 local terms energy: -159.906745 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -597.556651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.556651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726346 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.001 local terms energy: -164.136992 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -582.922130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496081 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.239 local terms energy: -162.822701 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -570.029517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.029517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536598 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.218 local terms energy: -154.868388 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -535.532769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.532769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.326210 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -146.257 Base-Backbone interact. energy: 0.348 local terms energy: -141.087155 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -570.477216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.477216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338415 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.525 local terms energy: -152.467211 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -553.316738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.316738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011702 (E_RNA) where: Base-Base interactions energy: -409.142 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.252 local terms energy: -144.617210 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -518.133064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.133064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.927062 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -137.715 Base-Backbone interact. energy: 0.401 local terms energy: -139.900939 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -498.292872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.292872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.430483 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -136.053 Base-Backbone interact. energy: -0.086 local terms energy: -136.196542 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -464.213351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.213351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.239136 (E_RNA) where: Base-Base interactions energy: -350.711 where: short stacking energy: -126.913 Base-Backbone interact. energy: 1.885 local terms energy: -120.669141 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -589.850234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.850234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367106 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.004 local terms energy: -161.049891 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -592.831525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021145 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.000 local terms energy: -160.569270 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.190 (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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -578.375948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.375948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864212 (E_RNA) where: Base-Base interactions energy: -416.522 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.000 local terms energy: -162.341921 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -568.731515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968751 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.009 local terms energy: -152.906748 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -576.039342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.039342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375372 (E_RNA) where: Base-Base interactions energy: -418.663 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.001 local terms energy: -157.711494 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -531.723240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.723240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.444403 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.461 local terms energy: -131.318969 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -529.411065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.411065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.783970 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -148.748 Base-Backbone interact. energy: 1.846 local terms energy: -131.803790 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -552.846252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.846252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.393083 (E_RNA) where: Base-Base interactions energy: -410.636 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.291 local terms energy: -142.465887 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -470.920430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.920430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.585043 (E_RNA) where: Base-Base interactions energy: -358.969 where: short stacking energy: -128.813 Base-Backbone interact. energy: 1.390 local terms energy: -123.138819 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -485.932387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.932387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.231462 (E_RNA) where: Base-Base interactions energy: -366.189 where: short stacking energy: -127.172 Base-Backbone interact. energy: -0.868 local terms energy: -120.174505 where: bonds (distance) C4'-P energy: -7.869 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -596.273375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.572506 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.004 local terms energy: -162.187281 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -585.656255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199381 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.001 local terms energy: -161.821457 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -580.451429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.451429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.690282 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.005 local terms energy: -155.386176 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -577.257022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.461497 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.001 local terms energy: -159.853046 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -567.364586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.364586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.556000 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.010 local terms energy: -154.233718 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -532.642061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.642061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.127703 (E_RNA) where: Base-Base interactions energy: -404.125 where: short stacking energy: -150.879 Base-Backbone interact. energy: 2.807 local terms energy: -132.405281 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -522.913984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.913984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.370247 (E_RNA) where: Base-Base interactions energy: -387.963 where: short stacking energy: -144.020 Base-Backbone interact. energy: -0.045 local terms energy: -136.492694 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -547.301882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.301882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.814121 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.001 local terms energy: -150.368563 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -490.158066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.158066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.583620 (E_RNA) where: Base-Base interactions energy: -371.802 where: short stacking energy: -145.083 Base-Backbone interact. energy: 0.484 local terms energy: -119.757122 where: bonds (distance) C4'-P energy: -9.311 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -499.897478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.897478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.036297 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -138.684 Base-Backbone interact. energy: 0.709 local terms energy: -128.231776 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -593.470373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.470373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787109 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.002 local terms energy: -169.984503 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -600.460753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.460753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791530 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.041 local terms energy: -166.844824 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -582.489095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679952 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.165 local terms energy: -165.075031 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -574.450472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.769210 (E_RNA) where: Base-Base interactions energy: -432.263 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.006 local terms energy: -142.500863 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -534.211546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.211546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.784677 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -145.284 Base-Backbone interact. energy: 0.396 local terms energy: -126.673333 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -554.684982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176492 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.007 local terms energy: -136.897477 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -516.291929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.291929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.085876 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.249 local terms energy: -128.184250 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -542.123543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.123543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.334671 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.007 local terms energy: -135.824375 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -482.924395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.924395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.991308 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.093 local terms energy: -123.886495 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -510.870546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.870546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.267282 (E_RNA) where: Base-Base interactions energy: -379.479 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.018 local terms energy: -131.769751 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -605.768660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.768660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.026494 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.002 local terms energy: -167.559553 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -589.326451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651934 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.412 local terms energy: -168.264401 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -579.548684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.548684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983937 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.290 local terms energy: -165.859498 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -583.077403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.517334 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.230 local terms energy: -161.684939 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -544.225023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.225023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.979931 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -156.785 Base-Backbone interact. energy: 0.581 local terms energy: -135.623238 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -555.395592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.395592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607861 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.045 local terms energy: -142.584185 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -524.303648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.245120 (E_RNA) where: Base-Base interactions energy: -386.535 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.814 local terms energy: -138.896671 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -542.803507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.239812 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.001 local terms energy: -143.599543 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -488.909031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.909031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.531517 (E_RNA) where: Base-Base interactions energy: -358.203 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.877 local terms energy: -132.451012 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -515.119233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.119233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.035906 (E_RNA) where: Base-Base interactions energy: -377.181 where: short stacking energy: -142.778 Base-Backbone interact. energy: 1.618 local terms energy: -140.472711 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -594.104112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268963 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.001 local terms energy: -164.837350 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -592.826181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.826181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939262 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.011 local terms energy: -165.042215 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -586.567338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.567338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772354 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.044 local terms energy: -161.540426 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -574.880520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132756 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.001 local terms energy: -142.839517 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -555.772965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.772965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215741 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.039 local terms energy: -141.654629 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -531.813056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.813056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.202925 (E_RNA) where: Base-Base interactions energy: -394.421 where: short stacking energy: -138.784 Base-Backbone interact. energy: -0.365 local terms energy: -137.416688 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -562.728126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.728126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.239332 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.191 local terms energy: -146.470063 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -508.489297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.489297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.695101 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.042 local terms energy: -115.022403 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -538.818312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.818312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.127832 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.064 local terms energy: -143.039069 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -494.215896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.215896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.018617 (E_RNA) where: Base-Base interactions energy: -358.337 where: short stacking energy: -130.477 Base-Backbone interact. energy: 0.503 local terms energy: -138.184183 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -591.698430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.698430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.976292 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.212 local terms energy: -168.650326 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -589.343317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689232 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.042 local terms energy: -160.757268 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -577.668989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117063 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.041 local terms energy: -158.610695 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -576.974634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055040 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.001 local terms energy: -151.077650 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -561.821036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.821036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.122077 (E_RNA) where: Base-Base interactions energy: -413.239 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.073 local terms energy: -148.810254 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -564.177549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.177549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.383956 (E_RNA) where: Base-Base interactions energy: -405.911 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.001 local terms energy: -158.472519 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -539.296237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.296237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.929961 (E_RNA) where: Base-Base interactions energy: -397.672 where: short stacking energy: -146.148 Base-Backbone interact. energy: -1.468 local terms energy: -140.789971 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -542.108805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.258672 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.014 local terms energy: -143.853662 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -499.162607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.162607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993888 (E_RNA) where: Base-Base interactions energy: -369.030 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.652 local terms energy: -131.311421 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -502.953688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.953688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.014645 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -140.170 Base-Backbone interact. energy: 4.569 local terms energy: -134.512794 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -594.444701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.444701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628583 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.021 local terms energy: -163.474170 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -592.572181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755017 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.001 local terms energy: -162.611370 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -586.667919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.667919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.909950 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.065 local terms energy: -167.498835 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -574.523468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982453 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.025 local terms energy: -149.417132 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -564.432938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.566886 (E_RNA) where: Base-Base interactions energy: -413.154 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.004 local terms energy: -151.408986 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -555.621100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.621100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.992335 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.008 local terms energy: -148.836449 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -557.260741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.260741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505285 (E_RNA) where: Base-Base interactions energy: -417.977 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.598 local terms energy: -139.428559 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -516.866724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.866724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.227486 (E_RNA) where: Base-Base interactions energy: -387.703 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.482 local terms energy: -130.042997 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -488.796515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.796515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.948590 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -135.810 Base-Backbone interact. energy: 0.239 local terms energy: -128.986773 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -505.377460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.454860 (E_RNA) where: Base-Base interactions energy: -372.338 where: short stacking energy: -133.942 Base-Backbone interact. energy: 0.032 local terms energy: -134.148793 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -585.494745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.494745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015200 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.125 local terms energy: -158.549817 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -597.109222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391026 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.001 local terms energy: -162.031739 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -574.863189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.863189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931293 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.042 local terms energy: -150.522275 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -575.223598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477552 (E_RNA) where: Base-Base interactions energy: -418.937 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.165 local terms energy: -156.375841 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -565.271884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.271884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543287 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.045 local terms energy: -152.135522 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -560.453943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925876 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.013 local terms energy: -155.261871 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -563.901597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.901597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.132208 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.004 local terms energy: -144.977086 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -531.477641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.477641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.338328 (E_RNA) where: Base-Base interactions energy: -396.169 where: short stacking energy: -146.214 Base-Backbone interact. energy: 2.462 local terms energy: -138.631073 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -489.020552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.020552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.879839 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -133.094 Base-Backbone interact. energy: -1.243 local terms energy: -124.524332 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -485.999261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.999261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.335906 (E_RNA) where: Base-Base interactions energy: -357.597 where: short stacking energy: -124.549 Base-Backbone interact. energy: -0.109 local terms energy: -129.629706 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -598.749356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864010 (E_RNA) where: Base-Base interactions energy: -432.963 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.001 local terms energy: -166.291067 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -585.661591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.661591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045107 (E_RNA) where: Base-Base interactions energy: -436.458 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.001 local terms energy: -149.587067 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -583.991709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.991709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516696 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.617 local terms energy: -165.344755 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -575.000470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.000470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129782 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.001 local terms energy: -153.803742 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -554.651667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.651667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.051044 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.004 local terms energy: -138.951341 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -564.229958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776045 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.362 local terms energy: -146.625941 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -525.731637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.731637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.134704 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -148.444 Base-Backbone interact. energy: 0.475 local terms energy: -129.900624 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -539.173056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.173056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.675552 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.016 local terms energy: -140.595012 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -507.544265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.544265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.902042 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -136.924 Base-Backbone interact. energy: 1.388 local terms energy: -130.536182 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -507.328152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.328152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.264975 (E_RNA) where: Base-Base interactions energy: -380.460 where: short stacking energy: -143.166 Base-Backbone interact. energy: 1.016 local terms energy: -128.820389 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -596.922046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.178701 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.000 local terms energy: -169.572773 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -587.252383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.252383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.639211 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.212 local terms energy: -153.830413 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -584.276776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.530030 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.000 local terms energy: -158.551201 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -562.751190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.025354 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.005 local terms energy: -156.043971 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -570.765430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.765430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943167 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.001 local terms energy: -150.087710 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -557.147433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781489 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -148.252 Base-Backbone interact. energy: -0.001 local terms energy: -154.894710 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -524.991547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.991547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.704287 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -145.451 Base-Backbone interact. energy: 2.591 local terms energy: -138.598063 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -541.666792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.666792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089528 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.019 local terms energy: -144.210485 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -488.517047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.517047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.194749 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.071 local terms energy: -124.034789 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -493.737207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.737207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.873732 (E_RNA) where: Base-Base interactions energy: -391.214 where: short stacking energy: -145.242 Base-Backbone interact. energy: -0.565 local terms energy: -102.094843 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -590.210702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.210702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693107 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.042 local terms energy: -159.151941 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -592.170133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.352450 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.044 local terms energy: -164.347489 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -572.775472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.775472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973331 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.009 local terms energy: -151.114481 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -582.125118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.125118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206845 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.003 local terms energy: -162.315844 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -575.786216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.786216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113493 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.453 local terms energy: -157.656629 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -560.499622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.499622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.372940 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.001 local terms energy: -148.749195 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -560.734150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.734150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064578 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.007 local terms energy: -153.599526 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -508.078772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.078772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.159885 (E_RNA) where: Base-Base interactions energy: -378.029 where: short stacking energy: -136.151 Base-Backbone interact. energy: 1.250 local terms energy: -132.381535 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -514.620567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.620567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.395522 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -138.010 Base-Backbone interact. energy: 1.167 local terms energy: -139.877841 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -466.014790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.014790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.817793 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -132.423 Base-Backbone interact. energy: -0.440 local terms energy: -116.482673 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H79-e3d050c6_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: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -592.100647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.155183 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.042 local terms energy: -160.306915 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -585.589994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.589994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.996070 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.000 local terms energy: -154.768569 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -578.972590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.212956 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.282 local terms energy: -160.823133 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -583.080280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.080280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300526 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.212 local terms energy: -153.859247 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -563.157606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.157606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.472128 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.156 local terms energy: -157.990047 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -559.544901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.740448 (E_RNA) where: Base-Base interactions energy: -412.073 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.002 local terms energy: -147.665326 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -551.669523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789941 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.234 local terms energy: -148.948024 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -529.486663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.486663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.540015 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.411 local terms energy: -133.960792 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -495.758373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.758373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.639811 (E_RNA) where: Base-Base interactions energy: -360.256 where: short stacking energy: -133.259 Base-Backbone interact. energy: 0.751 local terms energy: -138.134222 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -467.912243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.912243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.349747 (E_RNA) where: Base-Base interactions energy: -341.208 where: short stacking energy: -122.526 Base-Backbone interact. energy: 0.295 local terms energy: -132.437594 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE